5-bromo-2-chloropyrimidin-4-amine

• ChemBase ID: 66535
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: c1(nc(c(cn1)Br)N)Cl
• Canonical SMILES: Clc1ncc(c(n1)N)Br
• InChI: InChI=1S/C4H3BrClN3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9)
• InChIKey: QOWALNIZDHZTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-chloropyrimidin-4-amine
• Synonyms: 5-Bromo-2-chloropyrimidin-4-amine; 4-Amino-5-bromo-2-chloropyrimidine

Database IDs

• CAS Number: 205672-25-9
• MDL Number: MFCD07782040
• PubChem SID: 162032273
• PubChem CID: 2763293

CALCULATED PROPERTIES

• Acid pKa: 18.914665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4924554
• LogD (pH = 7.4): 1.4925686
• Log P: 1.49257
• Molar Refractivity: 40.8576 cm^3
• Polarizability: 14.814774 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%