(3S)-3-aminobutanoic acid hydrochloride

• ChemBase ID: 158228
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: C[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: C[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(5)2-4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H/t3-;/m0./s1
• InChIKey: UHYVVUABAWKTJJ-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminobutanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-aminobutanoic acid hydrochloride
• Synonyms: (S)-3-Aminobutyric acid hydrochloride; L-β-Homoalanine hydrochloride; (S)-3-Aminobutanoic acid hydrochloride; (S)-3-氨基丁酸 盐酸盐; L-β-高丙氨酸 盐酸盐

Database IDs

• CAS Number: 58610-41-6
• MDL Number: MFCD01862873
• Beilstein Number: 4754597
• PubChem SID: 162252364; 24845585
• PubChem CID: 2761505

CALCULATED PROPERTIES

• Acid pKa: 4.217343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.774654
• LogD (pH = 7.4): -2.7569346
• Log P: -2.7571084
• Molar Refractivity: 25.1216 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• 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%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H9NO2 · HCl