methyl 2-amino-3-hydroxypropanoate

• ChemBase ID: 177736
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: OCC(N)C(=O)OC
• Canonical SMILES: COC(=O)C(CO)N
• InChI: InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3
• InChIKey: ANSUDRATXSJBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-amino-3-hydroxypropanoate
• Synonyms: Methyl 2-Amino-3-hydroxypropanoate Hydrochloride; Methyl D,L-Serinate Hydrochloride; D,L-Serine Methyl Ester Hydrochloride

Database IDs

• CAS Number: 5619-04-5
• PubChem SID: 164233646
• PubChem CID: 416960

CALCULATED PROPERTIES

• Acid pKa: 14.880805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8088803
• LogD (pH = 7.4): -1.5804076
• Log P: -1.4797273
• Molar Refractivity: 26.8101 cm^3
• Polarizability: 11.100558 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 126-129°C