4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 78612
• Molecular Formular: C10H5ClN2S2
• Molecular Mass: 252.7431
• Monoisotopic Mass: 251.95826785
• SMILES: s1cc(c2c1ncnc2Cl)c1cccs1
• Canonical SMILES: Clc1ncnc2c1c(cs2)c1cccs1
• InChI: InChI=1S/C10H5ClN2S2/c11-9-8-6(7-2-1-3-14-7)4-15-10(8)13-5-12-9/h1-5H
• InChIKey: VNWBUFWVNCUUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-(2-thienyl)thieno[2,3-d]pyrimidine; 4-chloro-5-(2-thienyl)thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 189681-04-7
• MDL Number: MFCD00174019
• PubChem SID: 162043375
• PubChem CID: 735732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5418162
• LogD (pH = 7.4): 3.5418177
• Log P: 3.5418177
• Molar Refractivity: 63.9072 cm^3
• Polarizability: 25.622204 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%