(3S)-3-amino-5-methylhexanoic acid hydrochloride

• ChemBase ID: 158230
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CC(C)C[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: CC(C[C@@H](CC(=O)O)N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)3-6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1
• InChIKey: NXVYPYHWONGEFQ-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-5-methylhexanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-5-methylhexanoic acid hydrochloride
• Synonyms: (S)-3-Amino-5-methylhexanoic acid hydrochloride; L-β-Homoleucine hydrochloride; (S)-3-氨基-5-甲基己酸 盐酸盐; L-β-高亮氨酸 盐酸盐

Database IDs

• CAS Number: 96386-92-4
• MDL Number: MFCD01862871
• Beilstein Number: 8073252
• PubChem SID: 162252366; 24845583
• PubChem CID: 2761524

CALCULATED PROPERTIES

• Acid pKa: 4.4476004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5326376
• LogD (pH = 7.4): -1.5029292
• Log P: -1.5033578
• Molar Refractivity: 38.7952 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C7H15NO2 · HCl