2,5-dichloropyrimidin-4-amine

• ChemBase ID: 288267
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: Nc1c(Cl)cnc(Cl)n1
• Canonical SMILES: Clc1ncc(c(n1)N)Cl
• InChI: InChI=1S/C4H3Cl2N3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9)
• InChIKey: HISNGTFIGFWFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89180-51-8
• MDL Number: MFCD13191633
• PubChem SID: 180673798
• PubChem CID: 15839832

CALCULATED PROPERTIES

• Acid pKa: 18.547712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3277724
• LogD (pH = 7.4): 1.327861
• Log P: 1.327862
• Molar Refractivity: 38.0396 cm^3
• Polarizability: 13.733246 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%