2-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 287264
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)CC(N)C(=O)O.Cl
• Canonical SMILES: NC(C(=O)O)CC(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)3-5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H
• InChIKey: XKZZNHPZEPVUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: leucine hydrochloride
• Synonyms: 2-Amino-4-methylpentanoic acid hydrochloride

Database IDs

• CAS Number: 6322-53-8
• MDL Number: MFCD00067541
• PubChem SID: 180672795
• PubChem CID: 13000945

CALCULATED PROPERTIES

• Acid pKa: 2.787709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.58655
• LogD (pH = 7.4): -1.5889318
• Log P: -1.5861572
• Molar Refractivity: 34.1709 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%