Cas no 83454-31-3 (atropine)

atropine structure
atropine structure
Product Name:atropine
CAS No:83454-31-3
MF:C17H23NO3
MW:289.4
CID:988908
PubChem ID:3661
Update Time:2024-03-01

atropine Chemical and Physical Properties

Names and Identifiers

    • atropine
    • Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
    • Lopac0_000567
    • KBio2_006775
    • SBI-0050031.P005
    • Prestwick1_000565
    • A0754
    • NCGC00015026-06
    • NCGC00261252-01
    • Spectrum5_000545
    • NCGC00015026-07
    • NCGC00015026-13
    • SPBio_000048
    • NS00008542
    • Q27181620
    • CHEMBL195
    • Spectrum2_000094
    • Lopac0_000042
    • H 9002
    • Prestwick3_000565
    • Oprea1_442738
    • (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
    • SR-01000075162
    • Tox21_500567
    • hyoscyamine
    • BDBM86231
    • 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
    • KBioGR_002450
    • NINDS_000558
    • Atropine,(-)
    • SR-01000075162-12
    • .alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-
    • Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-
    • SR-01000075162-1
    • NCGC00015026-12
    • AKOS009031432
    • SR-01000075162-2
    • DL-Tropyl tropate
    • KBioSS_001639
    • NSC_3661
    • NCGC00015026-22
    • UPCMLD-DP018:001
    • NCGC00093951-02
    • NCGC00161600-01
    • Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-
    • SDCCGSBI-0050031.P007
    • 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate
    • (8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate
    • KBio3_001374
    • NCGC00161600-02
    • NCGC00015026-11
    • AB00514677
    • VS-12248
    • KBio1_000558
    • NCGC00093951-04
    • AB00514677_07
    • 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
    • KBio2_004207
    • 83454-31-3
    • 2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester
    • NCGC00015026-03
    • 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester)
    • D88314
    • (.+/-.)-Atropine
    • 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate #
    • L-Hyoscyamine, >=98% (TLC), powder
    • L001264
    • HMS3373B22
    • NCGC00094699-01
    • HMS3372F19
    • NCGC00015026-10
    • L-Hyoscyamine (sulfate)
    • Q-200659
    • Atropine sulfate
    • NCGC00015026-08
    • .beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester
    • BSPBio_000350
    • Prestwick2_000565
    • Prestwick0_000565
    • SR-01000075162-13
    • Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
    • L-Hyoscyamine, analytical standard
    • Atropisol (Salt/Mix)
    • HMS3261B16
    • 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate
    • DivK1c_000558
    • NCGC00093951-01
    • CHEBI:104243
    • NCGC00015026-21
    • CAS_51-55-8
    • UPCMLD-DP018
    • Spectrum_001159
    • NCGC00015026-05
    • Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt)
    • DTXSID00858967
    • H0450
    • CHEMBL9751
    • CCG-204138
    • Tropic acid, 3-.alpha.-tropanyl ester
    • (.+/-.)-Tropyl tropate
    • NCGC00015026-04
    • L-Hyoscyamine
    • NCGC00015026-14
    • Spectrum3_000307
    • (.+/-.)-Hyoscyamine
    • LP00567
    • NCGC00015026-09
    • NCGC00161600-03
    • AC-15995
    • NCGC00093951-03
    • SDCCGMLS-0066623.P001
    • BRD-A93739713-065-03-5
    • SCHEMBL2813
    • NCGC00094699-02
    • BSPBio_001874
    • 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate
    • BPBio1_000386
    • Daturine (sulfate)
    • KBio2_001639
    • SMP1_000031
    • CS-0526746
    • Spectrum4_001813
    • SPBio_002569
    • EU-0100567
    • IDI1_000558
    • (8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate
    • HMS3652A17
    • MDL： MFCD00066766
    • Inchi： 1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
    • InChI Key： RKUNBYITZUJHSG-UHFFFAOYSA-N
    • SMILES： OCC(C1=CC=CC=C1)C(=O)OC1CC2N(C)C(CC2)C1

Computed Properties

  • Exact Mass: 289.16779360g/mol
  • Monoisotopic Mass: 289.16779360g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 5
  • Complexity: 353
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 49.8?2

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