5-bromoquinazoline-2,4-diamine

• ChemBase ID: 73345
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1c(nc(c2c(cccc12)Br)N)N
• Canonical SMILES: Nc1nc2cccc(c2c(n1)N)Br
• InChI: InChI=1S/C8H7BrN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
• InChIKey: NPAVQJGHQXYNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinazoline-2,4-diamine
• IUPAC Traditional name: 2,4-diaminoquinazoline,5-bromo
• Synonyms: 5-Bromo-2,4-diaminoquinazoline

Database IDs

• MDL Number: MFCD01411817
• PubChem SID: 162038265
• PubChem CID: 198709

CALCULATED PROPERTIES

• Acid pKa: 16.631252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96705693
• LogD (pH = 7.4): 1.775003
• Log P: 1.8092068
• Molar Refractivity: 56.0836 cm^3
• Polarizability: 21.084682 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant