ethyl 1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 118819
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c2cc(C(=O)OCC)ccc2[nH]c1
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-8-9(5-7)12-6-11-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: HUOIDCCHUGUZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-1,3-benzodiazole-5-carboxylate
• Synonyms: ethyl 1H-benzimidazole-5-carboxylate

Database IDs

• CAS Number: 58842-61-8
• MDL Number: MFCD09027455
• PubChem SID: 162099235
• PubChem CID: 13505555

CALCULATED PROPERTIES

• Acid pKa: 11.497823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5762968
• LogD (pH = 7.4): 1.6191746
• Log P: 1.6197889
• Molar Refractivity: 51.7424 cm^3
• Polarizability: 20.90709 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.607

Product Information

• Purity: 95+%