1-N-(quinazolin-4-yl)benzene-1,3-diamine

• ChemBase ID: 268069
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: c1(c2c(ncn1)cccc2)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C14H12N4/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,15H2,(H,16,17,18)
• InChIKey: VABQVFUQOPCNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(quinazolin-4-yl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(quinazolin-4-yl)benzene-1,3-diamine
• Synonyms: 1-N-(quinazolin-4-yl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD02223564
• PubChem SID: 164323979
• PubChem CID: 693144

CALCULATED PROPERTIES

• Acid pKa: 16.1976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5666637
• LogD (pH = 7.4): 2.6296697
• Log P: 2.6305199
• Molar Refractivity: 72.3006 cm^3
• Polarizability: 27.966825 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%