methyl 2-(benzylamino)-3-hydroxypropanoate

• ChemBase ID: 288783
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: O=C(OC)C(NCc1ccccc1)CO
• Canonical SMILES: OCC(C(=O)OC)NCc1ccccc1
• InChI: InChI=1S/C11H15NO3/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3
• InChIKey: GMZGWPPEZCREPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzylamino)-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-(benzylamino)-3-hydroxypropanoate
• Synonyms: Methyl 2-(benzylamino)-3-hydroxypropanoate

Database IDs

• CAS Number: 144001-42-3
• PubChem SID: 180674314
• PubChem CID: 11117294

CALCULATED PROPERTIES

• Acid pKa: 14.873048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3991166
• LogD (pH = 7.4): 0.6724436
• Log P: 0.67732626
• Molar Refractivity: 56.1973 cm^3
• Polarizability: 22.44715 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%