4-chlorothieno[2,3-d]pyrimidine

• ChemBase ID: 64664
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: c12c(ncnc1Cl)scc2
• Canonical SMILES: Clc1ncnc2c1ccs2
• InChI: InChI=1S/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H
• InChIKey: NZCRUBBNZGVREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chlorothieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-thieno[2,3-d]pyrimidine; 4-Chlorothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 14080-59-2
• MDL Number: MFCD01312373
• PubChem SID: 162030403
• PubChem CID: 736618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1174424
• LogD (pH = 7.4): 2.117444
• Log P: 2.1174443
• Molar Refractivity: 41.8811 cm^3
• Polarizability: 16.041962 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: Slightly Yellowish Crystalline Solid
• Melting Point: 100 - 102°C; 109-113°C; 95-96°C
• Hydrophobicity(logP): 1.617

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%