5-bromo-4,6-dichloropyrimidin-2-amine

• ChemBase ID: 86705
• Molecular Formular: C4H2BrCl2N3
• Molecular Mass: 242.88878
• Monoisotopic Mass: 240.88091444
• SMILES: n1c(nc(c(c1Cl)Br)Cl)N
• Canonical SMILES: Nc1nc(Cl)c(c(n1)Cl)Br
• InChI: InChI=1S/C4H2BrCl2N3/c5-1-2(6)9-4(8)10-3(1)7/h(H2,8,9,10)
• InChIKey: LAUORAFVFXRKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dichloropyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4,6-dichloropyrimidin-2-amine
• Synonyms: 5-bromo-4,6-dichloropyrimidin-2-amine; 5-Bromo-4,6-dichloropyrimidin-2-amine; 2-Amino-5-bromo-4,6-dichloro-1,3-diazine; 2-Amino-5-bromo-4,6-dichloropyrimidine 97%

Database IDs

• CAS Number: 7781-26-2
• MDL Number: MFCD00275455
• PubChem SID: 162073821
• PubChem CID: 618288

CALCULATED PROPERTIES

• Acid pKa: 15.653494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.31679
• LogD (pH = 7.4): 2.3167918
• Log P: 2.3167918
• Molar Refractivity: 46.7237 cm^3
• Polarizability: 16.86124 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236°C
• Hydrophobicity(logP): 1.752

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%