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

• ChemBase ID: 70238
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: C(=O)([C@@H](CO)N)OCC.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-;/m1./s1
• InChIKey: JZJQCLZQSHLSFB-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-3-hydroxypropanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-3-hydroxypropanoate hydrochloride
• Synonyms: (R)-Ethyl 2-amino-3-hydroxypropanoate hydrochloride

Database IDs

• CAS Number: 104055-46-1
• MDL Number: MFCD00191020
• PubChem SID: 162035961
• PubChem CID: 56965749

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%