4-chloro-6-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 122807
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c12c(sc(c1)c1ccccc1)ncnc2Cl
• Canonical SMILES: Clc1ncnc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C12H7ClN2S/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H
• InChIKey: WJFATWIQZZNARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-6-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 35970-79-7
• MDL Number: MFCD02966922
• PubChem SID: 162217160
• PubChem CID: 708736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.761374
• LogD (pH = 7.4): 3.7613757
• Log P: 3.7613757
• Molar Refractivity: 66.8014 cm^3
• Polarizability: 26.958393 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.715

Product Information

• Purity: 95%