ethyl (2S)-2-amino-3-hydroxypropanoate hydrochloride

• ChemBase ID: 149969
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: CCOC(=O)[C@H](CO)N.Cl
• Canonical SMILES: CCOC(=O)[C@H](CO)N.Cl
• InChI: InChI=1S/C5H11NO3.ClH/c1-2-9-5(8)4(6)3-7;/h4,7H,2-3,6H2,1H3;1H/t4-;/m0./s1
• InChIKey: JZJQCLZQSHLSFB-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• Synonyms: L-Serine ethyl ester hydrochloride; H-Ser-OEt.HCl; (S)-Ethyl 2-amino-3-hydroxypropanoate hydrochloride; L-丝氨酸乙酯 盐酸盐; L-丝氨酸乙酯盐酸盐

Database IDs

• CAS Number: 26348-61-8
• EC Number: 247-624-1
• MDL Number: MFCD00012594
• Beilstein Number: 3562346
• PubChem SID: 24853367; 162244131
• PubChem CID: 2724185

CALCULATED PROPERTIES

• Acid pKa: 14.88079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4517636
• LogD (pH = 7.4): -1.2235314
• Log P: -1.1229193
• Molar Refractivity: 31.5587 cm^3
• Polarizability: 12.918445 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.); 130-132°C
• Optical Rotation: [α]20/D -4.4°, c = 10.2 in ethanol; -4.4 (c=4 in water)

Safety Information

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

Product Information

• Purity: 98%; 99%; 99% (TLC)
• Linear Formula: HOCH2CH(NH2)CO2C2H5·HCl

DETAILS

Sigma Aldrich - 223123

Packaging
5 g in glass bottle