ethyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride

• ChemBase ID: 150673
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: CCOC(=O)[C@H](CCSC)N.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1
• InChIKey: KPWCQEUBJAIORR-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• Synonyms: L-Methionine ethyl ester hydrochloride; H-Met-OEt.HCl; L-蛋氨酸乙酯 盐酸盐; L-蛋氨酸乙酯盐酸盐

Database IDs

• CAS Number: 2899-36-7
• EC Number: 220-787-6
• MDL Number: MFCD00012508
• Beilstein Number: 3913812
• PubChem SID: 24853185; 162244834
• PubChem CID: 3083785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2750741
• LogD (pH = 7.4): 0.28765944
• Log P: 0.57541907
• Molar Refractivity: 47.1037 cm^3
• Polarizability: 18.982857 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87 °C; 90-92 °C(lit.); 90-92°C
• Optical Rotation: [α]20/D +20±2°, c = 2.2% in ethanol; [α]25/D +21°, c = 2 in ethanol

Safety Information

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

Product Information

• Purity: ≥99.0% (AT); 99%
• Grade: puriss.
• Linear Formula: CH3SCH2CH2CH(NH2)COOC2H5 · HCl

DETAILS

Sigma Aldrich - 220671

Packaging
10 g in glass bottle