trichloropyrimidin-4-amine

• ChemBase ID: 294450
• Molecular Formular: C4H2Cl3N3
• Molecular Mass: 198.43778
• Monoisotopic Mass: 196.93143012
• SMILES: Nc1nc(Cl)nc(Cl)c1Cl
• Canonical SMILES: Clc1nc(N)c(c(n1)Cl)Cl
• InChI: InChI=1S/C4H2Cl3N3/c5-1-2(6)9-4(7)10-3(1)8/h(H2,8,9,10)
• InChIKey: GLDNZPLPEYLLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloropyrimidin-4-amine
• IUPAC Traditional name: trichloropyrimidin-4-amine
• Synonyms: 2,5,6-Trichloropyrimidin-4-amine

Database IDs

• CAS Number: 28969-60-0
• MDL Number: MFCD09744035
• PubChem SID: 180679981
• PubChem CID: 15850196

CALCULATED PROPERTIES

• Acid pKa: 18.056828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.152083
• LogD (pH = 7.4): 2.1520839
• Log P: 2.1520839
• Molar Refractivity: 43.9057 cm^3
• Polarizability: 15.806719 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%