(2S)-2-amino-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 19013
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: S(CC[C@H](N)CO)C
• Canonical SMILES: CSCC[C@@H](CO)N
• InChI: InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
• InChIKey: MIQJGZAEWQQAPN-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)butan-1-ol
• Synonyms: (S)-(-)-2-Amino-4-methylthio-1-butanol; (S)-2-Amino-4-methylmercapto-1-butanol; L-Methioninol; (S)-(-)-Methioninol; H-Met-ol; L-(-)-Methioninol; (S)-2-Amino-4-methylsulfanyl-butan-1-ol; (S)-(-)-2-氨基-4-甲硫基-1-丁醇; (S)-2-氨基-4-甲基巯基-1-丁醇; L-蛋氨醇; (S)-(-)-蛋氨醇; L-(-)-蛋氨醇

Database IDs

• CAS Number: 2899-37-8
• EC Number: 220-788-1
• MDL Number: MFCD00004735
• Beilstein Number: 2231656
• PubChem SID: 160982320; 24888500
• PubChem CID: 2724404

CALCULATED PROPERTIES

• Acid pKa: 15.126363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2582843
• LogD (pH = 7.4): -2.5657992
• Log P: -0.24755748
• Molar Refractivity: 37.7186 cm^3
• Polarizability: 15.144757 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: n20/D 1.5216(lit.)
• Optical Rotation: [α]21/D -12.7°, c = 1.4 in ethanol; -21 (c=5 in water)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3SCH2CH2CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 860239

Packaging
1 g in glass bottle