Cas no 867065-85-8 (Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate)

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate structure
867065-85-8 structure
Product Name:Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate
CAS No:867065-85-8
MF:C9H18N2O2
MW:186.251422405243
MDL:MFCD08234522
CID:718920
PubChem ID:53401365
Update Time:2024-10-26

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Chemical and Physical Properties

Names and Identifiers

    • tert-Butyl tetrahydropyrimidine-1(2H)-carboxylate
    • 1(2H)-Pyrimidinecarboxylicacid, tetrahydro-, 1,1-dimethylethyl ester
    • tert-butyl 1,3-diazinane-1-carboxylate
    • 1-BOC-1,3-PIPERAZINE
    • AK126031
    • FCH858693
    • 3628AC
    • 1(2H)-Pyrimidinecarboxylic acid, tetrahydro-, 1,1-dimethylethyl ester
    • MB05475
    • AX8153084
    • 065B858
    • 2-Methyl-2-propanyl tetrahydro-1(2H)-pyrimidinecarboxylate
    • 1,1-Dimethylethyl tetrahydro-1(2H)-pyrimidinecarboxylate (ACI)
    • 867065-85-8
    • CS-W019225
    • DTXSID80694901
    • DS-5057
    • tert-Butyltetrahydropyrimidine-1(2H)-carboxylate
    • DB-076719
    • MFCD08234522
    • EN300-1587401
    • 1-Boc-hexahydropyrimidine
    • ZB1777
    • SCHEMBL6420427
    • C76828
    • SY116359
    • AKOS006286476
    • t-Butyl tetrahydropyrimidine-1(2H)-carboxylate
    • Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate
    • MDL: MFCD08234522
    • Inchi: 1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-5-10-7-11/h10H,4-7H2,1-3H3
    • InChI Key: DSAFUUFVQNUZMS-UHFFFAOYSA-N
    • SMILES: O=C(N1CCCNC1)OC(C)(C)C

Computed Properties

  • Exact Mass: 186.13700
  • Monoisotopic Mass: 186.137
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 187
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 41.6
  • XLogP3: 0.9

Experimental Properties

  • Color/Form: Not available
  • Density: Not available
  • Melting Point: Not available
  • Boiling Point: Not available
  • Flash Point: Not available
  • PSA: 41.57000
  • LogP: 1.44100
  • Vapor Pressure: Not available

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Security Information

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Customs Data

  • HS CODE:2933599090
  • Customs Data:

    China Customs Code:

    2933599090

    Overview:

    2933599090. Other compounds with pyrimidine ring in structure(Including other compounds with piperazine ring on the structure. 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:

    2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Pricemore >>

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Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Potassium borohydride Solvents: Methanol ;  0 °C; heated; 2 h, 22 °C
1.2 Reagents: Water ;  10 min, cooled
Reference
A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters
Nikiforov, Petar O.; et al, Organic & Biomolecular Chemistry, 2016, 14(7), 2318-2326

Production Method 2

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Tetrahydrofuran ;  cooled
1.2 18 h, 22 °C
2.1 Reagents: Potassium borohydride Solvents: Methanol ;  0 °C; heated; 2 h, 22 °C
2.2 Reagents: Water ;  10 min, cooled
Reference
A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters
Nikiforov, Petar O.; et al, Organic & Biomolecular Chemistry, 2016, 14(7), 2318-2326

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Raw materials

Tert-butyl tetrahydropyrimidine-1(2H)-carboxylate Preparation Products

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