(3R,4S)-3-amino-4-methylhexanoic acid hydrochloride

• ChemBase ID: 157948
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CC[C@H](C)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: C[C@H]([C@@H](CC(=O)O)N)CC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-5(2)6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t5-,6+;/m0./s1
• InChIKey: RWKVKXFASXUCRV-RIHPBJNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-amino-4-methylhexanoic acid hydrochloride
• IUPAC Traditional name: (3R,4S)-3-amino-4-methylhexanoic acid hydrochloride
• Synonyms: (3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride; L-β-Homoisoleucine hydrochloride; (3R,4S)-3-氨基-4-甲基己酸 盐酸盐; L-β-高异亮氨酸 盐酸盐

Database IDs

• CAS Number: 219310-10-8
• MDL Number: MFCD01862849
• PubChem SID: 162252084; 24845537
• PubChem CID: 16211047

CALCULATED PROPERTIES

• Acid pKa: 4.447566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4546956
• LogD (pH = 7.4): -1.4249573
• Log P: -1.4254417
• Molar Refractivity: 38.7182 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