4-chloro-2-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 287871
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: Clc1c2ccsc2nc(c2ccccc2)n1
• Canonical SMILES: Clc1nc(nc2c1ccs2)c1ccccc1
• InChI: InChI=1S/C12H7ClN2S/c13-10-9-6-7-16-12(9)15-11(14-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: BTXLJGJCKQEAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-2-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 56843-80-2
• MDL Number: MFCD06254202
• PubChem SID: 180673402
• PubChem CID: 4738088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.468848
• LogD (pH = 7.4): 4.468851
• Log P: 4.468851
• Molar Refractivity: 77.2922 cm^3
• Polarizability: 26.273766 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%