1-(carbamoylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 259334
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H9N3O3/c11-9(14)4-13-5-12-7-3-6(10(15)16)1-2-8(7)13/h1-3,5H,4H2,(H2,11,14)(H,15,16)
• InChIKey: GVVKXFANMHTPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(carbamoylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11125333
• PubChem SID: 164315244
• PubChem CID: 29791882

CALCULATED PROPERTIES

• Acid pKa: 2.3244865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4775833
• LogD (pH = 7.4): -2.8353784
• Log P: -1.3131496
• Molar Refractivity: 55.0282 cm^3
• Polarizability: 21.890497 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%