6-chloro-5-fluoropyrimidin-4-amine

• ChemBase ID: 59443
• Molecular Formular: C4H3ClFN3
• Molecular Mass: 147.5381232
• Monoisotopic Mass: 146.99995301
• SMILES: c1nc(c(c(n1)N)F)Cl
• Canonical SMILES: Fc1c(N)ncnc1Cl
• InChI: InChI=1S/C4H3ClFN3/c5-3-2(6)4(7)9-1-8-3/h1H,(H2,7,8,9)
• InChIKey: FEIFDRDCVMVUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-5-fluoropyrimidin-4-amine
• Synonyms: 4-Amino-6-chloro-5-fluoropyrimidine; 6-Chloro-5-fluoropyrimidin-4-amine

Database IDs

• CAS Number: 851984-15-1
• MDL Number: MFCD14706712
• PubChem SID: 162064206
• PubChem CID: 53487969

CALCULATED PROPERTIES

• Acid pKa: 16.855347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7820474
• LogD (pH = 7.4): 0.782189
• Log P: 0.7821908
• Molar Refractivity: 33.8187 cm^3
• Polarizability: 11.547649 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%