7-fluoroquinazolin-4-amine

• ChemBase ID: 52660
• Molecular Formular: C8H6FN3
• Molecular Mass: 163.1517432
• Monoisotopic Mass: 163.05457543
• SMILES: c1c(cc2c(c1)c(ncn2)N)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N
• InChI: InChI=1S/C8H6FN3/c9-5-1-2-6-7(3-5)11-4-12-8(6)10/h1-4H,(H2,10,11,12)
• InChIKey: OYFIRSZBPDFONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoroquinazolin-4-amine
• IUPAC Traditional name: 7-fluoroquinazolin-4-amine
• Synonyms: 7-Fluoroquinazolin-4-amine

Database IDs

• CAS Number: 1009036-29-6
• MDL Number: MFCD09027695
• PubChem SID: 162057423
• PubChem CID: 46835707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2856147
• LogD (pH = 7.4): 1.332661
• Log P: 1.3332961
• Molar Refractivity: 44.0308 cm^3
• Polarizability: 16.834148 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%