4,6-dichloro-5-(chloromethyl)pyrimidin-2-amine

• ChemBase ID: 61870
• Molecular Formular: C5H4Cl3N3
• Molecular Mass: 212.46436
• Monoisotopic Mass: 210.94708018
• SMILES: n1c(nc(c(c1Cl)CCl)Cl)N
• Canonical SMILES: ClCc1c(Cl)nc(nc1Cl)N
• InChI: InChI=1S/C5H4Cl3N3/c6-1-2-3(7)10-5(9)11-4(2)8/h1H2,(H2,9,10,11)
• InChIKey: PJKQTWFNYVYTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-(chloromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-5-(chloromethyl)pyrimidin-2-amine
• Synonyms: 4,6-Dichloro-5-(chloromethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 850554-82-4
• MDL Number: MFCD19443301
• PubChem SID: 162027609
• PubChem CID: 66545197

CALCULATED PROPERTIES

• Acid pKa: 15.72881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1352763
• LogD (pH = 7.4): 2.1352813
• Log P: 2.1352813
• Molar Refractivity: 48.9678 cm^3
• Polarizability: 17.46098 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 201 °C; 197-201°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%