propyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride

• ChemBase ID: 130693
• Molecular Formular: C19H26ClNO4
• Molecular Mass: 367.86704
• Monoisotopic Mass: 367.155036
• SMILES: CCCOC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)c1ccccc1.Cl
• Canonical SMILES: CCCOC(=O)[C@@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C19H25NO4.ClH/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13;/h4-8,14-17H,3,9-12H2,1-2H3;1H/t14-,15+,16-,17+;/m0./s1
• InChIKey: ROEIOKRMKFGKTA-RGWPEEHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC Traditional name: propyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• Synonyms: Cocaine propyl ester hydrochloride; 可卡因丙酯 盐酸盐

Database IDs

• CAS Number: 64091-46-9
• MDL Number: MFCD00083170
• PubChem SID: 162224971
• PubChem CID: 71308329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09086109
• LogD (pH = 7.4): 1.7751182
• Log P: 3.1614385
• Molar Refractivity: 90.433 cm^3
• Polarizability: 35.843838 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-43
• Safety Statements: 22-26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1544 6.1/PG 2
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada