methyl 3-carbamoylbenzoate

• ChemBase ID: 15006
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1cc(ccc1)C(=O)N)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N
• InChI: InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H2,10,11)
• InChIKey: MNDFXDXRMYURMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-carbamoylbenzoate
• IUPAC Traditional name: methyl 3-carbamoylbenzoate
• Synonyms: Methyl 3-(aminocarbonyl)benzoate; 3-(Methoxycarbonyl)benzamide; Methyl isophthalamate; 7-METHOXYINDOLE

Database IDs

• CAS Number: 3189-22-8; 106748-24-7
• MDL Number: MFCD06245500
• PubChem SID: 160978313
• PubChem CID: 184711

CALCULATED PROPERTIES

• Acid pKa: 13.799676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.827363
• LogD (pH = 7.4): 0.82736325
• Log P: 0.8273631
• Molar Refractivity: 47.1617 cm^3
• Polarizability: 17.619272 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 147-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 02199471

Purity: 97%
B.P. 108-110