methyl 3-(phenylformamido)propanoate

• ChemBase ID: 70030
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(CCNC(=O)c1ccccc1)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-15-10(13)7-8-12-11(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
• InChIKey: RZZNKCALONWEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(phenylformamido)propanoate
• IUPAC Traditional name: methyl 3-(phenylformamido)propanoate
• Synonyms: Methyl 3-benzamidopropanoate; N-Benzoyl-beta-alanine methyl ester

Database IDs

• CAS Number: 89928-06-3
• MDL Number: MFCD00157846
• PubChem SID: 162035755
• PubChem CID: 233486

CALCULATED PROPERTIES

• Acid pKa: 15.001735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9084521
• LogD (pH = 7.4): 0.9084523
• Log P: 0.9084523
• Molar Refractivity: 55.5862 cm^3
• Polarizability: 21.31133 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%