3-(1H-1,3-benzodiazol-1-ylmethyl)benzene-1-carboximidamide trihydrochloride

• ChemBase ID: 265407
• Molecular Formular: C15H17Cl3N4
• Molecular Mass: 359.68128
• Monoisotopic Mass: 358.0518796
• SMILES: n1(cnc2c1cccc2)Cc1cc(C(=N)N)ccc1.Cl.Cl.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)Cn1cnc2c1cccc2.Cl.Cl.Cl
• InChI: InChI=1S/C15H14N4.3ClH/c16-15(17)12-5-3-4-11(8-12)9-19-10-18-13-6-1-2-7-14(13)19;;;/h1-8,10H,9H2,(H3,16,17);3*1H
• InChIKey: GCTRTLCDKJYIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-ylmethyl)benzene-1-carboximidamide trihydrochloride
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-ylmethyl)benzenecarboximidamide trihydrochloride
• Synonyms: 3-(1H-1,3-benzodiazol-1-ylmethyl)benzene-1-carboximidamide trihydrochloride

Database IDs

• MDL Number: MFCD14705746
• PubChem SID: 164321317
• PubChem CID: 47002397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5719403
• LogD (pH = 7.4): -0.28401154
• Log P: 2.1281216
• Molar Refractivity: 86.1503 cm^3
• Polarizability: 29.739447 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%