dichloropyrimidine-2,5-diamine

• ChemBase ID: 89221
• Molecular Formular: C4H4Cl2N4
• Molecular Mass: 179.00736
• Monoisotopic Mass: 177.98130151
• SMILES: n1c(nc(c(c1Cl)N)Cl)N
• Canonical SMILES: Nc1nc(Cl)c(c(n1)Cl)N
• InChI: InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)
• InChIKey: ZXWGHENZKVQKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloropyrimidine-2,5-diamine
• IUPAC Traditional name: dichloropyrimidine-2,5-diamine
• Synonyms: 4,6-Dichloropyrimidine-2,5-diamine; 2,5-Diamino-4,6-dichloropyrimidine

Database IDs

• CAS Number: 55583-59-0
• MDL Number: MFCD00792652
• PubChem SID: 162076103
• PubChem CID: 301039

CALCULATED PROPERTIES

• Acid pKa: 18.355555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7191073
• LogD (pH = 7.4): 0.71911323
• Log P: 0.7191133
• Molar Refractivity: 43.8013 cm^3
• Polarizability: 14.900921 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%