methyl 2-amino-1H-1,3-benzodiazole-4-carboxylate hydrochloride

• ChemBase ID: 241494
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: n1c2c(C(=O)OC)cccc2[nH]c1N.Cl
• Canonical SMILES: COC(=O)c1cccc2c1nc([nH]2)N.Cl
• InChI: InChI=1S/C9H9N3O2.ClH/c1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6;/h2-4H,1H3,(H3,10,11,12);1H
• InChIKey: FRXGYDJGRCYDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1H-1,3-benzodiazole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-amino-1H-1,3-benzodiazole-4-carboxylate hydrochloride
• Synonyms: methyl 2-amino-1H-1,3-benzodiazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22421886
• PubChem SID: 164297404
• PubChem CID: 71756798

CALCULATED PROPERTIES

• Acid pKa: 10.85103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.061371885
• LogD (pH = 7.4): 1.0329958
• Log P: 1.118305
• Molar Refractivity: 51.1675 cm^3
• Polarizability: 20.206432 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%