3-aminobicyclo[1.1.1]pentane-1-carboxylic acid hydrochloride

• ChemBase ID: 280867
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C12(C(=O)O)CC(C1)(C2)N.Cl
• Canonical SMILES: OC(=O)C12CC(C1)(C2)N.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c7-6-1-5(2-6,3-6)4(8)9;/h1-3,7H2,(H,8,9);1H
• InChIKey: GJEQUVVCBPCCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobicyclo[1.1.1]pentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-aminobicyclo[1.1.1]pentane-1-carboxylic acid hydrochloride
• Synonyms: 3-aminobicyclo[1.1.1]pentane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971722
• PubChem SID: 180666398
• PubChem CID: 43810884

CALCULATED PROPERTIES

• Acid pKa: 3.9933827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7599053
• LogD (pH = 7.4): -2.7495477
• Log P: -2.7494369
• Molar Refractivity: 30.6299 cm^3
• Polarizability: 12.410331 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.217

Product Information

• Purity: 95%