4,5-dichloropyrimidin-2-amine

• ChemBase ID: 68373
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: c1(nc(c(cn1)Cl)Cl)N
• Canonical SMILES: Nc1ncc(c(n1)Cl)Cl
• InChI: InChI=1S/C4H3Cl2N3/c5-2-1-8-4(7)9-3(2)6/h1H,(H2,7,8,9)
• InChIKey: LCNPRNSOGSLJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyrimidin-2-amine
• IUPAC Traditional name: 4,5-dichloropyrimidin-2-amine
• Synonyms: 4,5-Dichloropyrimidin-2-amine

Database IDs

• CAS Number: 403854-21-7
• MDL Number: MFCD13193667
• PubChem SID: 162034104
• PubChem CID: 21186065

CALCULATED PROPERTIES

• Acid pKa: 16.276867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3274381
• LogD (pH = 7.4): 1.3278567
• Log P: 1.327862
• Molar Refractivity: 38.0396 cm^3
• Polarizability: 13.696628 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: 95+%; 97%