Cas no 80875-98-5 ((2S,3AS,7aS)-Octahydroindole-2-carboxylic acid)

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid is a naturally occurring compound exhibiting potent pharmacological properties. This substance demonstrates high selectivity and efficacy in interacting with cellular receptors, making it an attractive candidate for further research in fields such as neuroscience and biochemistry.
(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid structure
80875-98-5 structure
Product Name:(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid
CAS No:80875-98-5
MF:C9H15NO2
MW:169.220902681351
MDL:MFCD07782125
CID:60271
PubChem ID:125307436
Update Time:2025-10-21

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic Acid
    • OCTAHYDRO-INDOLE-2-CARBOXYLIC ACID
    • (2S,3αS,7αS)-Octahydro-1H-indole-2-carboxylic acid
    • (2S,3aS,7aS)-Octahydro-2-indolecarboxylicacid
    • [2S-(2a,3ab,7ab)]-Octahydro-1H-indole-2-carboxylic Acid
    • L-(2S,3aS,7aS)-Octahydroindole-2-carboxylic Acid
    • (2s,3as,7as)-Octahydro-1h-Indo
    • 1H-Indole-2-carboxylicacid,octahydro-,(2S,3aS,7aS)-(9CI)
    • (2S,3aS,7aS)-2-Carboxyperhydroindole
    • (2S,3aS,7aS)-Octahydroindole-2-carboxylic acid
    • (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
    • (2S,3AS,7AS)-2-Carboxyoctahydroindole
    • (2S,3aS,7aS)octahydro-1H-indole-2-carboxylic acid
    • L-(2S,3aS,7aS)-Octah
    • L-OCTAHYDROINDOLE-2-CARBOXYLIC ACID
    • L-2-carboxyoctahydroindole
    • (2S,3aS,7aS)-Octahydro-indole-2-carboxylic acid
    • (2S,3aS,7aS)-Octahydro-1H-indolium-2-carboxylate
    • H-OIC-OH
    • 1H-INDOLE-2-CARBOXYLIC ACID, OCTAHYDRO-, (2S-(2.ALPHA.,3A.BETA.,7A.BETA.))-
    • (2S, 3aS,7aS)-Octahydro-indole-2-carboxylic acid
    • EN300-14049
    • O0370
    • REL-(2S,3AS,7AS)-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID
    • (2s,3as,7as)-2-carboxyperhydro indole
    • 9ID44U804I
    • Q-102572
    • MFCD07782125
    • (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylate
    • 1H-Indole-2-carboxylic acid, octahydro-, (2S-(2alpha,3abeta,7abeta))-
    • CQYBNXGHMBNGCG-FXQIFTODSA-N
    • (2S, 3aS, 7aS)-2-Carboxy octahydro indole
    • Z169856808
    • Perindopril impurity A, European Pharmacopoeia (EP) Reference Standard
    • DS-12934
    • OctahydroIndole-2-CarboxylicAcid(2S,3As,7As)
    • Perindopril impurity A
    • (2S,3AS,7AS)-PERHYDROINDOLE-2-CARBOXYLIC ACID
    • (S,S,s)-perhydroindolic acid
    • PERINDOPRIL TERT-BUTYLAMINE IMPURITY A [EP IMPURITY]
    • SCHEMBL1414979
    • Q27272593
    • 1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)-
    • 2-Carboxyoctahydroindole, (2S,3aS,7aS)-
    • AM20070552
    • AB00979926-01
    • A840000
    • AKOS005257625
    • NS00038095
    • HY-20302
    • UNII-9ID44U804I
    • AKOS001215436
    • 80875-98-5
    • DTXSID00230764
    • BCP28533
    • HMS1759A13
    • (2S,3aS,7aS)octahydroindole-2-carboxylic acid
    • 2-Carboxyoctahydroindole, (2S,3aS,7aS)-(-)-
    • Q-200013
    • Octahydroindole-2-Carboxylic Acid
    • AC7741
    • DB03409
    • CS-B0794
    • Perindopril tert-butylamine specified impurity A [EP]
    • (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid (ACI)
    • 1H-Indole-2-carboxylic acid, octahydro-, [2S-(2α,3aβ,7aβ)]- (ZCI)
    • (2S,3AS,7aS)-Octahydroindole-2-carboxylic acid
    • MDL： MFCD07782125
    • Inchi： 1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
    • InChI Key： CQYBNXGHMBNGCG-FXQIFTODSA-N
    • SMILES： C([C@H]1N[C@H]2CCCC[C@H]2C1)(=O)O

Computed Properties

  • Exact Mass: 169.11000
  • Monoisotopic Mass: 169.11
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 193
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: -1
  • Topological Polar Surface Area: 49.3A^2

Experimental Properties

  • Color/Form: White powder
  • Density: 1.1350
  • Melting Point: 270°C(dec.)(lit.)
  • Boiling Point: 318.6±25.0 °C at 760 mmHg
  • Flash Point: 146.5±23.2 °C
  • Refractive Index: 1.507
  • Water Partition Coefficient: Soluble in methanol and water.
  • PSA: 49.33000
  • LogP: 1.32050
  • Specific Rotation: -46 to -50° (c=1, methanol)
  • Solubility: Not determined
  • Vapor Pressure: 0.0±1.5 mmHg at 25°C

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Security Information

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Water
Reference
Synthesis and structure activity relationships of potent new angiotensin converting enzyme inhibitors containing saturated bicyclic amino acids
Blankley, C. J.; Kaltenbronn, J. S.; DeJohn, D. E.; Werner, A.; Bennett, L. R.; et al, Journal of Medicinal Chemistry, 1987, 30(6), 992-8

Production Method 2

Reaction Conditions
Reference
Development of a Commercial Process for Odalasvir
Tran, Duc N. ; Zhdanko, Alexander; Barroso, Santiago; Nieste, Patrick; Rahmani, Ramdane; et al, Organic Process Research & Development, 2022, 26(3), 832-848

Production Method 3

Reaction Conditions
Reference
Indolinol-catalyzed asymmetric Michael reaction of aldehydes to nitroalkenes in brine
Hu, Xin; Wei, Yi-Fei; Wu, Nan; Jiang, Zhiguo; Liu, Can; et al, Tetrahedron: Asymmetry, 2016, 27(9-10), 420-427

Production Method 4

Reaction Conditions
Reference
Towards the stereoselective synthesis of α-methylated (2S,3aS,7aS)-octahydroindole-2-carboxylic acid
Sayago, Francisco J.; Calaza, M. Isabel; Jimenez, Ana I.; Cativiela, Carlos, Tetrahedron: Asymmetry, 2008, 19(24), 2763-2766

Production Method 5

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Platinum dioxide Solvents: Acetic acid ;  24 h, 60 °C
Reference
Versatile methodology for the synthesis and α-functionalization of (2R,3aS,7aS)-octahydroindole-2-carboxylic acid
Sayago, Francisco J.; Isabel Calaza, M.; Jimenez, Ana I.; Cativiela, Carlos, Tetrahedron, 2008, 64(1), 84-91

Production Method 6

Reaction Conditions
1.1 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ;  overnight, rt
Reference
(R)-3-Amino-1-((3aS,7aS)-octahydro-1H-indol-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one derivatives as potent inhibitors of dipeptidyl peptidase-4: Design, synthesis, biological evaluation, and molecular modeling
Wang, Sinan; Su, Mingbo; Wang, Jiang; Li, Zeng; Zhang, Lei; et al, Bioorganic & Medicinal Chemistry, 2014, 22(23), 6684-6693

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Raw materials

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(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Spectrogram

1H NMR 300 MHz DMSO
1H NMR
13C NMR
13C NMR

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