4-chloro-5-fluoropyrimidin-2-amine

• ChemBase ID: 67719
• Molecular Formular: C4H3ClFN3
• Molecular Mass: 147.5381232
• Monoisotopic Mass: 146.99995301
• SMILES: c1(nc(c(cn1)F)Cl)N
• Canonical SMILES: Nc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C4H3ClFN3/c5-3-2(6)1-8-4(7)9-3/h1H,(H2,7,8,9)
• InChIKey: JJSZXRDRSOBWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoropyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-fluoropyrimidin-2-amine
• Synonyms: 4-Chloro-5-fluoropyrimidin-2-amine; 2-Amino-4-chloro-5-fluoropyrimidine

Database IDs

• CAS Number: 1683-75-6
• MDL Number: MFCD09746440
• PubChem SID: 162033454
• PubChem CID: 590134

CALCULATED PROPERTIES

• Acid pKa: 16.640635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.866437
• LogD (pH = 7.4): 0.86651826
• Log P: 0.86651933
• Molar Refractivity: 33.4512 cm^3
• Polarizability: 11.5509 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+%; 98%