2-chloro-7-fluoroquinazolin-4-amine

• ChemBase ID: 52661
• Molecular Formular: C8H5ClFN3
• Molecular Mass: 197.5968032
• Monoisotopic Mass: 197.01560308
• SMILES: c1c(cc2c(c1)c(nc(n2)Cl)N)F
• Canonical SMILES: Fc1ccc2c(c1)nc(nc2N)Cl
• InChI: InChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3H,(H2,11,12,13)
• InChIKey: FZZMTSNZRBFGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-fluoroquinazolin-4-amine
• IUPAC Traditional name: 2-chloro-7-fluoroquinazolin-4-amine
• Synonyms: 2-Chloro-7-fluoroquinazolin-4-amine

Database IDs

• CAS Number: 1107695-02-2
• MDL Number: MFCD11858272
• PubChem SID: 162057424
• PubChem CID: 34181652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.241741
• LogD (pH = 7.4): 2.2418451
• Log P: 2.2418463
• Molar Refractivity: 49.5294 cm^3
• Polarizability: 18.865086 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: 98%