2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 142951
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)O
• Canonical SMILES: COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9N3O4/c1-17-10(16)13-9-11-6-3-2-5(8(14)15)4-7(6)12-9/h2-4H,1H3,(H,14,15)(H2,11,12,13,16)
• InChIKey: GIGRDSFULBVHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Methoxycarbonylamino-3H-benzoimidazole-5-carboxylic acid; Methyl (5-carboxy-2-benzimidazolyl)carbamate; 2-Methoxycarbonylamino-1H-benzoimidazole-6-carboxylic acid; (5-羧基-2-苯并咪唑基)氨基甲酸甲酯; 2-甲氧基羰基氨基-3H-苯并咪唑-5-羧酸; 2-甲氧基羰基氨基-1H-苯并咪唑-6-羧酸

Database IDs

• CAS Number: 65003-40-9
• MDL Number: MFCD07371424
• PubChem SID: 162237177
• PubChem CID: 13043986

CALCULATED PROPERTIES

• Acid pKa: 3.487001
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1849962
• LogD (pH = 7.4): -1.7643033
• Log P: 0.8667114
• Molar Refractivity: 58.1846 cm^3
• Polarizability: 22.618927 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-286 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9N3O4

DETAILS

Sigma Aldrich - 696129

Packaging
1 g in glass bottle