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

• ChemBase ID: 249823
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c12c(sc(c1)CC)ncnc2Cl
• Canonical SMILES: CCc1sc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H7ClN2S/c1-2-5-3-6-7(9)10-4-11-8(6)12-5/h3-4H,2H2,1H3
• InChIKey: IYTRSBKGPIDYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81136-42-7
• MDL Number: MFCD01950152
• PubChem SID: 164305733
• PubChem CID: 916176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.207872
• LogD (pH = 7.4): 3.2078736
• Log P: 3.2078736
• Molar Refractivity: 51.4614 cm^3
• Polarizability: 19.624624 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%; 95+%