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

• ChemBase ID: 156501
• Molecular Formular: C10H20ClNO4
• Molecular Mass: 253.7231
• Monoisotopic Mass: 253.10808581
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)O)C(=O)OC.O.Cl
• Canonical SMILES: COC(=O)[C@@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C.O.Cl
• InChI: InChI=1S/C10H17NO3.ClH.H2O/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;;/h6-9,12H,3-5H2,1-2H3;1H;1H2/t6-,7+,8-,9+;;/m0../s1
• InChIKey: ZMBAVVOBRBEIBM-UUOXAGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl ecgonine hydrate hydrochloride
• Synonyms: Ecgonine methyl ester hydrochloride hydrate; 芽子碱甲酯 盐酸盐 水合物

Database IDs

• CAS Number: 38969-40-3
• MDL Number: MFCD00167237
• PubChem SID: 162250639; 24894611
• PubChem CID: 71312329

CALCULATED PROPERTIES

• Acid pKa: 14.59541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4322162
• LogD (pH = 7.4): -1.8564101
• Log P: -0.21319184
• Molar Refractivity: 51.3384 cm^3
• Polarizability: 20.633392 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Empirical Formula (Hill Notation): C10H17NO3 · HCl · H2O