7-bromothieno[3,2-d]pyrimidine

• ChemBase ID: 65034
• Molecular Formular: C6H3BrN2S
• Molecular Mass: 215.07042
• Monoisotopic Mass: 213.92003111
• SMILES: c1ncc2scc(c2n1)Br
• Canonical SMILES: Brc1csc2c1ncnc2
• InChI: InChI=1S/C6H3BrN2S/c7-4-2-10-5-1-8-3-9-6(4)5/h1-3H
• InChIKey: PDQOYFDDMSKPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 7-bromothieno[3,2-d]pyrimidine
• Synonyms: 7-Bromothieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 21586-25-4
• MDL Number: MFCD11520387
• PubChem SID: 162030773
• PubChem CID: 21960257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0803626
• LogD (pH = 7.4): 2.0803633
• Log P: 2.0803633
• Molar Refractivity: 43.3132 cm^3
• Polarizability: 17.5737 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+%