3-(cyclopropylamino)propanoic acid hydrochloride

• ChemBase ID: 253716
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)(CCNC1CC1)O.Cl
• Canonical SMILES: OC(=O)CCNC1CC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c8-6(9)3-4-7-5-1-2-5;/h5,7H,1-4H2,(H,8,9);1H
• InChIKey: KZUSEVOGAKCKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(cyclopropylamino)propanoic acid hydrochloride
• Synonyms: 3-(cyclopropylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09388777
• PubChem SID: 164309626
• PubChem CID: 17570939

CALCULATED PROPERTIES

• Acid pKa: 3.8396223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4912786
• LogD (pH = 7.4): -2.4845178
• Log P: -2.4841044
• Molar Refractivity: 32.6886 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.485

Product Information

• Purity: 95%
• Salt Data: HCl