4-amino-3-methylbutanoic acid hydrochloride

• ChemBase ID: 239369
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(CC(CN)C)O.Cl
• Canonical SMILES: CC(CN)CC(=O)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-4(3-6)2-5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);1H
• InChIKey: SKNMCRZGRMXQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-3-methylbutanoic acid hydrochloride
• Synonyms: 4-amino-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22378731
• PubChem SID: 164295279
• PubChem CID: 13633386

CALCULATED PROPERTIES

• Acid pKa: 4.622142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5636005
• LogD (pH = 7.4): -2.5204065
• Log P: -2.5209541
• Molar Refractivity: 29.9294 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.372

Product Information

• Purity: 95%