5,6-dichloropyrimidin-4-amine

• ChemBase ID: 67720
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: c1nc(c(c(n1)Cl)Cl)N
• Canonical SMILES: Clc1c(N)ncnc1Cl
• InChI: InChI=1S/C4H3Cl2N3/c5-2-3(6)8-1-9-4(2)7/h1H,(H2,7,8,9)
• InChIKey: ISTJUVRUUBNZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyrimidin-4-amine
• IUPAC Traditional name: 5,6-dichloropyrimidin-4-amine
• Synonyms: 4-Amino-5,6-dichloropyrimidine; 5,6-dichloropyrimidin-4-amine

Database IDs

• CAS Number: 310400-38-5
• MDL Number: MFCD09837293
• PubChem SID: 162033455
• PubChem CID: 24219262

CALCULATED PROPERTIES

• Acid pKa: 18.492641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2430451
• LogD (pH = 7.4): 1.2435274
• Log P: 1.2435336
• Molar Refractivity: 38.4071 cm^3
• Polarizability: 13.707193 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%