methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride

• ChemBase ID: 281379
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@@H]12N[C@H](C(=O)OC)C[C@@H]1C2.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@H]2[C@@H](N1)C2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-4-2-5(4)8-6;/h4-6,8H,2-3H2,1H3;1H/t4-,5-,6-;/m0./s1
• InChIKey: FHEYYGIMTBLPEL-YCLXABBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride
• Synonyms: methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11858166
• PubChem SID: 180666910
• PubChem CID: 43811016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6115121
• LogD (pH = 7.4): -0.1800522
• Log P: -4.0339666E-5
• Molar Refractivity: 35.2436 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): 0.25

Product Information

• Purity: 95%