4-N-(3-bromophenyl)quinazoline-4,6-diamine

• ChemBase ID: 67245
• Molecular Formular: C14H11BrN4
• Molecular Mass: 315.16794
• Monoisotopic Mass: 314.01670837
• SMILES: n1cnc(c2cc(ccc12)N)Nc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)Nc1ncnc2c1cc(N)cc2
• InChI: InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
• InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(3-bromophenyl)quinazoline-4,6-diamine
• IUPAC Traditional name: 4-N-(3-bromophenyl)quinazoline-4,6-diamine
• Synonyms: N4-(3-Bromophenyl)quinazoline-4,6-diamine

Database IDs

• CAS Number: 169205-78-1
• MDL Number: MFCD09908082
• PubChem SID: 162032981
• PubChem CID: 5328042

CALCULATED PROPERTIES

• Acid pKa: 16.60912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3573961
• LogD (pH = 7.4): 3.3987188
• Log P: 3.3992724
• Molar Refractivity: 79.9234 cm^3
• Polarizability: 30.589983 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%