3-amino-3-methylbutanoic acid hydrochloride

• ChemBase ID: 278021
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(C(=O)O)C(N)(C)C.Cl
• Canonical SMILES: OC(=O)CC(N)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-5(2,6)3-4(7)8;/h3,6H2,1-2H3,(H,7,8);1H
• InChIKey: ADZWCIFRFFXMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 583823-94-3
• MDL Number: MFCD18911739
• PubChem SID: 164333931
• PubChem CID: 53536950

CALCULATED PROPERTIES

• Acid pKa: 4.3127832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.498422
• LogD (pH = 7.4): -2.4763112
• Log P: -2.4766216
• Molar Refractivity: 29.7598 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.435

Product Information

• Purity: 95%; 95+%