5-fluoroquinazolin-4-amine

• ChemBase ID: 6917
• Molecular Formular: C8H6FN3
• Molecular Mass: 163.1517432
• Monoisotopic Mass: 163.05457543
• SMILES: c1nc2c(c(n1)N)c(ccc2)F
• Canonical SMILES: Fc1cccc2c1c(N)ncn2
• InChI: InChI=1S/C8H6FN3/c9-5-2-1-3-6-7(5)8(10)12-4-11-6/h1-4H,(H2,10,11,12)
• InChIKey: KKLLTCMELJRTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoroquinazolin-4-amine
• IUPAC Traditional name: 5-fluoroquinazolin-4-amine
• Synonyms: 5-Fluoroquinazolin-4-amine; 4-Amino-5-fluoroquinazoline; 4-Amino-5-fluoroquinazoline 98%

Database IDs

• CAS Number: 137553-48-1
• MDL Number: MFCD00153064
• PubChem SID: 160970224
• PubChem CID: 715331

CALCULATED PROPERTIES

• Acid pKa: 19.580587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2673669
• LogD (pH = 7.4): 1.3323985
• Log P: 1.3332961
• Molar Refractivity: 44.0308 cm^3
• Polarizability: 16.837883 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%