1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine hydrochloride

• ChemBase ID: 282970
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)C)N.Cl
• Canonical SMILES: Cc1ccc(cc1)n1c(N)nc2c1cccc2.Cl
• InChI: InChI=1S/C14H13N3.ClH/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)16-14(17)15;/h2-9H,1H3,(H2,15,16);1H
• InChIKey: UECWOEWHUYZJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-1,3-benzodiazol-2-amine hydrochloride
• Synonyms: 1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD20441714
• PubChem SID: 180668501
• PubChem CID: 54595574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8727726
• LogD (pH = 7.4): 2.9648356
• Log P: 3.3481
• Molar Refractivity: 79.177 cm^3
• Polarizability: 27.927002 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%