6-fluoroquinazoline-2,4-diamine

• ChemBase ID: 99530
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1c(c2c(nc1N)ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)c(N)nc(n2)N
• InChI: InChI=1S/C8H7FN4/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,(H4,10,11,12,13)
• InChIKey: MFEFVGSUKKCJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinazoline-2,4-diamine
• IUPAC Traditional name: 6-fluoroquinazoline-2,4-diamine
• Synonyms: 2,4-Diamino-6-fluoroquinazoline

Database IDs

• MDL Number: MFCD03094417
• PubChem SID: 162085793
• PubChem CID: 456220

CALCULATED PROPERTIES

• Acid pKa: 17.101479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48622063
• LogD (pH = 7.4): 1.1606889
• Log P: 1.1831561
• Molar Refractivity: 48.6772 cm^3
• Polarizability: 17.978283 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant