6-bromo-2,4-dichlorothieno[3,2-d]pyrimidine

• ChemBase ID: 54928
• Molecular Formular: C6HBrCl2N2S
• Molecular Mass: 283.96054
• Monoisotopic Mass: 281.8420864
• SMILES: c1(nc2c(c(n1)Cl)sc(c2)Br)Cl
• Canonical SMILES: Clc1nc2cc(sc2c(n1)Cl)Br
• InChI: InChI=1S/C6HBrCl2N2S/c7-3-1-2-4(12-3)5(8)11-6(9)10-2/h1H
• InChIKey: JSIBZFQOVIDMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dichlorothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 6-bromo-2,4-dichlorothieno[3,2-d]pyrimidine
• Synonyms: 6-Bromo-2,4-dichlorothieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD19105256
• PubChem SID: 162059691
• PubChem CID: 56773436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9791315
• LogD (pH = 7.4): 3.9791315
• Log P: 3.9791315
• Molar Refractivity: 53.8378 cm^3
• Polarizability: 21.765656 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%