2-(methoxymethyl)-1H-1,3-benzodiazol-6-amine hydrochloride

• ChemBase ID: 124987
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: n1c([nH]c2c1ccc(c2)N)COC.Cl
• Canonical SMILES: COCc1nc2c([nH]1)cc(cc2)N.Cl
• InChI: InChI=1S/C9H11N3O.ClH/c1-13-5-9-11-7-3-2-6(10)4-8(7)12-9;/h2-4H,5,10H2,1H3,(H,11,12);1H
• InChIKey: WBZUYQAGAFLPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1H-1,3-benzodiazol-6-amine hydrochloride
• IUPAC Traditional name: 2-(methoxymethyl)-3H-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-(methoxymethyl)-1H-benzo[d]imidazol-6-amine hydrochloride

Database IDs

• PubChem SID: 162219340
• PubChem CID: 56723911

CALCULATED PROPERTIES

• Acid pKa: 11.865268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07606796
• LogD (pH = 7.4): 0.37380144
• Log P: 0.37952122
• Molar Refractivity: 50.563 cm^3
• Polarizability: 20.153097 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl