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

• ChemBase ID: 131629
• Molecular Formular: C10H18ClNO3
• Molecular Mass: 235.70782
• Monoisotopic Mass: 235.09752112
• SMILES: CN1[C@H]2CCC1[C@H](C(C2)O)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@H]1C(O)C[C@H]2N(C1CC2)C.Cl
• InChI: InChI=1S/C10H17NO3.ClH/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;/h6-9,12H,3-5H2,1-2H3;1H/t6-,7?,8?,9+;/m0./s1
• InChIKey: RLLMNWXOZDXKCQ-JVVAZNKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• Synonyms: Ecgonine methyl ester-(N-methyl-d3) hydrochloride; (-)-3β-羟基-1αH-5αH-托烷-2β-羧酸甲酯; 3-羟基-8-(甲基-::FId::FN3)-8-氮杂双环[3.2.1]辛烷-2-羧酸甲酯; 芽子碱甲酯-(N-甲基-d3) 盐酸盐

Database IDs

• CAS Number: 118357-31-6
• PubChem SID: 162225906
• PubChem CID: 71308460

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
• Drug Control: USDEA Schedule II; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C