2-N-phenylquinazoline-2,4-diamine

• ChemBase ID: 312046
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1c(nc2c(c1N)cccc2)Nc1ccccc1
• Canonical SMILES: Nc1nc(Nc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)17-14(18-13)16-10-6-2-1-3-7-10/h1-9H,(H3,15,16,17,18)
• InChIKey: OEBBWBXOACRBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenylquinazoline-2,4-diamine
• IUPAC Traditional name: 2-N-phenylquinazoline-2,4-diamine
• Synonyms: N~2~-phenyl-2,4-quinazolinediamine hydrochloride

Database IDs

• CAS Number: 139308-45-5
• MDL Number: MFCD05987716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9589834
• LogD (pH = 7.4): 3.3024552
• Log P: 3.309306
• Molar Refractivity: 72.2466 cm^3
• Polarizability: 27.957998 Å^3
• Polar Surface Area: 63.83 Å^2