(2S)-2-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 157569
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)C[C@@H](C(=O)O)N.Cl
• Canonical SMILES: N[C@H](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/t5-;/m0./s1
• InChIKey: XKZZNHPZEPVUQK-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: L-leucine hydrochloride
• Synonyms: L-Leucine hydrochloride solution; L-亮氨酸盐酸盐 溶液

Database IDs

• CAS Number: 760-84-9
• MDL Number: MFCD03093593
• Beilstein Number: 4707406
• PubChem SID: 162251706; 24887580
• PubChem CID: 102479

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

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C6H13NO2 · HCl