4-amino-6-chloropyrimidine-2-thiol

• ChemBase ID: 806497
• Molecular Formular: C4H4ClN3S
• Molecular Mass: 161.61266
• Monoisotopic Mass: 160.98144582
• SMILES: c1c(nc(nc1Cl)S)N
• Canonical SMILES: Nc1cc(Cl)nc(n1)S
• InChI: InChI=1S/C4H4ClN3S/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)
• InChIKey: FXUDMQXADIQKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloropyrimidine-2-thiol
• IUPAC Traditional name: 4-amino-6-chloropyrimidine-2-thiol
• Synonyms: 4-AMINO-6-CHLOROPYRIMIDINE-2-THIOL

Database IDs

• CAS Number: 116230-29-6

CALCULATED PROPERTIES

• Acid pKa: 8.343988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4106842
• LogD (pH = 7.4): 1.3665334
• Log P: 1.4114821
• Molar Refractivity: 41.5581 cm^3
• Polarizability: 14.756332 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%