3-(acetyloxy)-2-aminopropanoic acid hydrochloride

• ChemBase ID: 132855
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: CC(=O)OCC(C(=O)O)N.Cl
• Canonical SMILES: CC(=O)OCC(C(=O)O)N.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H
• InChIKey: MGQOSZSPKMBSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-2-aminopropanoic acid hydrochloride
• IUPAC Traditional name: O-acetylserine hydrochloride
• Synonyms: O-Acetyl-L-serine hydrochloride

Database IDs

• CAS Number: 66638-22-0
• MDL Number: MFCD00060169
• PubChem SID: 162227132; 24891072
• PubChem CID: 16218942

CALCULATED PROPERTIES

• Acid pKa: 1.8610846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4461884
• LogD (pH = 7.4): -3.4707046
• Log P: -3.446146
• Molar Refractivity: 31.1925 cm^3
• Polarizability: 12.917366 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - A6262

包装
10 mg in autosmp vl