5,6-dimethoxy-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 273100
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: n1c([nH]c2c1cc(c(c2)OC)OC)N
• Canonical SMILES: COc1cc2[nH]c(nc2cc1OC)N
• InChI: InChI=1S/C9H11N3O2/c1-13-7-3-5-6(4-8(7)14-2)12-9(10)11-5/h3-4H,1-2H3,(H3,10,11,12)
• InChIKey: POWPTEBMSHLSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5,6-dimethoxy-1H-1,3-benzodiazol-2-amine
• Synonyms: 5,6-dimethoxy-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD16845542
• PubChem SID: 164329010
• PubChem CID: 19017768

CALCULATED PROPERTIES

• Acid pKa: 12.884754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62682045
• LogD (pH = 7.4): -0.38334683
• Log P: 0.7994855
• Molar Refractivity: 52.0686 cm^3
• Polarizability: 20.80707 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%