4,6-dichloro-5-fluoropyrimidin-2-amine

• ChemBase ID: 54899
• Molecular Formular: C4H2Cl2FN3
• Molecular Mass: 181.9831832
• Monoisotopic Mass: 180.96098066
• SMILES: c1(nc(c(c(n1)Cl)F)Cl)N
• Canonical SMILES: Nc1nc(Cl)c(c(n1)Cl)F
• InChI: InChI=1S/C4H2Cl2FN3/c5-2-1(7)3(6)10-4(8)9-2/h(H2,8,9,10)
• InChIKey: PSEWFMLZDMIBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-fluoropyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-5-fluoropyrimidin-2-amine
• Synonyms: 4,6-Dichloro-5-fluoropyrimidin-2-amine

Database IDs

• CAS Number: 15598-33-1
• MDL Number: MFCD11870221
• PubChem SID: 162059662
• PubChem CID: 15221577

CALCULATED PROPERTIES

• Acid pKa: 16.288445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6907407
• LogD (pH = 7.4): 1.6907412
• Log P: 1.6907412
• Molar Refractivity: 39.3173 cm^3
• Polarizability: 13.63827 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: >96%