1H-1,3-benzodiazol-5-yl(phenyl)methanamine dihydrochloride

• ChemBase ID: 282772
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: n1c2cc(C(c3ccccc3)N)ccc2[nH]c1.Cl.Cl
• Canonical SMILES: NC(c1ccc2c(c1)nc[nH]2)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H13N3.2ClH/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12;;/h1-9,14H,15H2,(H,16,17);2*1H
• InChIKey: NGJNPYKFEGJVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-5-yl(phenyl)methanamine dihydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-yl(phenyl)methanamine dihydrochloride
• Synonyms: 1H-1,3-benzodiazol-5-yl(phenyl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD20441664
• PubChem SID: 180668303
• PubChem CID: 54595509

CALCULATED PROPERTIES

• Acid pKa: 12.214376
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.96513164
• LogD (pH = 7.4): 0.70704275
• Log P: 2.1695125
• Molar Refractivity: 67.7247 cm^3
• Polarizability: 27.699402 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%