methyl (1S,5R)-2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride

• ChemBase ID: 262910
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@@]12(C[C@H]1CCN2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@]12NCC[C@@H]2C1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c1-10-6(9)7-4-5(7)2-3-8-7;/h5,8H,2-4H2,1H3;1H/t5-,7+;/m1./s1
• InChIKey: RMFQRYMWXVTYRO-PACXSXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R)-2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1S,5R)-2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride
• Synonyms: methyl (1S,5R)-2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD08460287
• PubChem SID: 164318820
• PubChem CID: 43810927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6140035
• LogD (pH = 7.4): -0.17060918
• Log P: 0.016150521
• Molar Refractivity: 35.5381 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): 0.02

Product Information

• Purity: 95%