ethyl 1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 51751
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: NMYSVCYIPOCLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: ethyl 1H-1,3-benzodiazole-2-carboxylate
• Synonyms: Ethyl 1H-1,3-benzimidazole-2-carboxylate; 2-(Ethoxycarbonyl)-1H-benzimidazole; Ethyl 1H-benzimidazole-2-carboxylate; 1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1865-04-9; 1865-09-4
• MDL Number: MFCD00721392
• PubChem SID: 162056514
• PubChem CID: 12436923

CALCULATED PROPERTIES

• Acid pKa: 7.6937103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7946752
• LogD (pH = 7.4): 1.6450362
• Log P: 1.7973338
• Molar Refractivity: 51.2196 cm^3
• Polarizability: 20.921522 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~ 220 °C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%