2-(1H-1,3-benzodiazol-2-yl)-4-methylaniline dihydrochloride

• ChemBase ID: 262902
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: c1(nc2c([nH]1)cccc2)c1c(ccc(c1)C)N.Cl.Cl
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C14H13N3.2ClH/c1-9-6-7-11(15)10(8-9)14-16-12-4-2-3-5-13(12)17-14;;/h2-8H,15H2,1H3,(H,16,17);2*1H
• InChIKey: LGICAKWQAMJYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-methylaniline dihydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-methylaniline dihydrochloride
• Synonyms: 2-(1H-1,3-benzodiazol-2-yl)-4-methylaniline dihydrochloride

Database IDs

• MDL Number: MFCD13195918
• PubChem SID: 164318812
• PubChem CID: 45792195

CALCULATED PROPERTIES

• Acid pKa: 11.44329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8280516
• LogD (pH = 7.4): 2.9666317
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.926395 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%