methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride

• ChemBase ID: 261790
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)OC)CNC2.Cl
• Canonical SMILES: COC(=O)[C@@H]1[C@@H]2[C@H]1CNC2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-8-3-5(4)6;/h4-6,8H,2-3H2,1H3;1H/t4-,5+,6+
• InChIKey: FINRNZAMIJPDPU-PVURPDDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride
• Synonyms: methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11099878
• PubChem SID: 164317700
• PubChem CID: 43810930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.830508
• LogD (pH = 7.4): -3.4353044
• Log P: -0.5967913
• Molar Refractivity: 35.7834 cm^3
• Polarizability: 14.480451 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%