3-propanamidobenzoic acid

• ChemBase ID: 57936
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)O
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: YTGHXTTUKCSBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamidobenzoic acid
• IUPAC Traditional name: 3-propanamidobenzoic acid
• Synonyms: 3-(Propionylamino)benzoic acid; 3-propanamidobenzoic acid

Database IDs

• CAS Number: 76208-99-6
• MDL Number: MFCD03604396
• PubChem SID: 162062699
• PubChem CID: 4777953

CALCULATED PROPERTIES

• Acid pKa: 3.919672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.017664798
• LogD (pH = 7.4): -1.6342419
• Log P: 1.569075
• Molar Refractivity: 52.8041 cm^3
• Polarizability: 19.403694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.727

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%