3-[(3-methylphenyl)formamido]propanoic acid

• ChemBase ID: 77419
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O=C(c1cc(ccc1)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)11(15)12-6-5-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: NBRIQMGRSUGDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3-methylphenyl)formamido]propanoic acid
• Synonyms: 3-[(3-Methylbenzoyl)amino]propanoic acid

Database IDs

• CAS Number: 446828-79-1
• MDL Number: MFCD03011462
• PubChem SID: 162042292
• PubChem CID: 2416335

CALCULATED PROPERTIES

• Acid pKa: 4.2488265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.003382087
• LogD (pH = 7.4): -1.7236739
• Log P: 1.2759796
• Molar Refractivity: 55.8583 cm^3
• Polarizability: 20.991257 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%