2-azabicyclo[4.1.0]heptane-6-carboxylic acid hydrochloride

• ChemBase ID: 281411
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C12(C(C1)NCCC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCCNC2C1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)7-2-1-3-8-5(7)4-7;/h5,8H,1-4H2,(H,9,10);1H
• InChIKey: RZZZILSGIYWRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[4.1.0]heptane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[4.1.0]heptane-6-carboxylic acid hydrochloride
• Synonyms: 2-azabicyclo[4.1.0]heptane-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858203
• PubChem SID: 180666942
• PubChem CID: 45792571

CALCULATED PROPERTIES

• Acid pKa: 3.5476937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2968829
• LogD (pH = 7.4): -2.2941425
• Log P: -2.293483
• Molar Refractivity: 35.3609 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.214

Product Information

• Purity: 95%