methyl 2-amino-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 70894
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(nc2c([nH]1)ccc(c2)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C9H9N3O2/c1-14-8(13)5-2-3-6-7(4-5)12-9(10)11-6/h2-4H,1H3,(H3,10,11,12)
• InChIKey: WHVPFOLJDWVLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-1H-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 2-amino-1H-benzimidazole-5-carboxylate

Database IDs

• CAS Number: 106429-38-3
• MDL Number: MFCD08752985
• PubChem SID: 162036602
• PubChem CID: 17834337

CALCULATED PROPERTIES

• Acid pKa: 11.804506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.020414071
• LogD (pH = 7.4): 1.0002408
• Log P: 1.118305
• Molar Refractivity: 51.1675 cm^3
• Polarizability: 20.200848 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%