(2S)-2-amino-4-(methylsulfanyl)butanoic acid hydrochloride

• ChemBase ID: 157774
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: CSCC[C@@H](C(=O)O)N.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-9-3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);1H/t4-;/m0./s1
• InChIKey: OSUIUMQSEFFIKM-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)butanoic acid hydrochloride
• IUPAC Traditional name: L-methionine hydrochloride
• Synonyms: L-Methionine hydrochloride solution; L-甲硫氨酸盐酸盐 溶液

Database IDs

• CAS Number: 6810-12-4
• MDL Number: MFCD03791082
• Beilstein Number: 5352796
• PubChem SID: 24873350; 162251911
• PubChem CID: 9812966

CALCULATED PROPERTIES

• Acid pKa: 2.531921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1895034
• LogD (pH = 7.4): -2.1923122
• Log P: -2.1893265
• Molar Refractivity: 37.586 cm^3
• Polarizability: 15.069385 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: 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): C5H11NO2S · HCl