trichloropyrimidin-5-amine

• ChemBase ID: 180392
• Molecular Formular: C4H2Cl3N3
• Molecular Mass: 198.43778
• Monoisotopic Mass: 196.93143012
• SMILES: c1(nc(c(c(n1)Cl)N)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c(c(n1)Cl)N
• InChI: InChI=1S/C4H2Cl3N3/c5-2-1(8)3(6)10-4(7)9-2/h8H2
• InChIKey: FHBLBGKCJWORQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloropyrimidin-5-amine
• IUPAC Traditional name: trichloropyrimidin-5-amine
• Synonyms: 2,4,6-Trichloro-5-pyrimidinamine; 2,4,6-TrichloropyriMidin-5-aMine

Database IDs

• CAS Number: 91322-00-8
• PubChem SID: 164236302
• PubChem CID: 13392155

CALCULATED PROPERTIES

• Acid pKa: 18.995886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7778035
• LogD (pH = 7.4): 1.7778035
• Log P: 1.7778035
• Molar Refractivity: 44.6535 cm^3
• Polarizability: 15.820852 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%