(2S)-2-(aminomethyl)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 142971
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)[C@@H](CN)C(=O)O.Cl
• Canonical SMILES: NC[C@@H](C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(3-7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t5-;/m1./s1
• InChIKey: VTSGJSAOJMRTGB-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(aminomethyl)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-(aminomethyl)-3-methylbutanoic acid hydrochloride
• Synonyms: (S)-β2-Homovaline hydrochloride; (S)-2-(Aminomethyl)-3-methylbutyric acid hydrochloride; (S)-β2-高缬氨酸; (S)-2-(氨基甲基)-3-甲基丁酸

Database IDs

• CAS Number: 925704-47-8
• MDL Number: MFCD12198199
• Beilstein Number: 8036153
• PubChem SID: 162237197
• PubChem CID: 56971763

CALCULATED PROPERTIES

• Acid pKa: 4.339449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9222616
• LogD (pH = 7.4): -1.8991176
• Log P: -1.8992859
• Molar Refractivity: 34.4269 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -12.0±1.0°, c = 1 in DMF

Safety Information

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

Product Information

• Purity: ≥97% (TLC)
• Compostion: carbon, 42.1-43.9%; nitrogen, 8.1-8.6%
• Empirical Formula (Hill Notation): C6H13NO2 · HCl

DETAILS

Sigma Aldrich - 714143

Packaging
100 mg in glass bottle