4-chloro-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 120554
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c12c(csc1ncnc2Cl)c1ccccc1
• Canonical SMILES: Clc1ncnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C12H7ClN2S/c13-11-10-9(8-4-2-1-3-5-8)6-16-12(10)15-7-14-11/h1-7H
• InChIKey: WONOKVSIDWOIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5-phenylthieno[2,3-d]pyrimidine; 4-Chloro-5-phenylthieno[2,3-d]pyrimidine; 4-Chloro-5-phenyl-thieno[2,3-d]pyrimidine; 4-氯-5-苯基噻酚[2,3-d]嘧啶

Database IDs

• CAS Number: 182198-35-2
• MDL Number: MFCD00218029
• PubChem SID: 162214907
• PubChem CID: 708730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.764668
• LogD (pH = 7.4): 3.7646694
• Log P: 3.7646694
• Molar Refractivity: 67.0173 cm^3
• Polarizability: 26.956581 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129°C; 134 - 136°C
• Hydrophobicity(logP): 3.505

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%