5-chloro-2,6-difluoropyrimidin-4-amine

• ChemBase ID: 98699
• Molecular Formular: C4H2ClF2N3
• Molecular Mass: 165.5285864
• Monoisotopic Mass: 164.9905312
• SMILES: n1c(nc(c(c1F)Cl)N)F
• Canonical SMILES: Fc1nc(N)c(c(n1)F)Cl
• InChI: InChI=1S/C4H2ClF2N3/c5-1-2(6)9-4(7)10-3(1)8/h(H2,8,9,10)
• InChIKey: CVBPHXXXRLQRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,6-difluoropyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-2,6-difluoropyrimidin-4-amine
• Synonyms: 4-Amino-5-chloro-2,6-difluoropyrimidine tech; 5-Chloro-2,6-difluoropyrimidin-4-amine

Database IDs

• CAS Number: 27078-72-4
• PubChem SID: 162085083
• PubChem CID: 22155671

CALCULATED PROPERTIES

• Acid pKa: 17.172663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5769054
• LogD (pH = 7.4): 1.5769054
• Log P: 1.5769054
• Molar Refractivity: 34.6357 cm^3
• Polarizability: 11.435133 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-164°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - PC5989

Contains up to 15% 2-Amino-5-chloro-4,6-difluoropyrimidine