4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine

• ChemBase ID: 118892
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H9ClN2S/c1-4-5(2)13-9-7(4)8(10)11-6(3)12-9/h1-3H3
• InChIKey: HDOQGBZKVBVNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 83548-58-7
• MDL Number: MFCD03030423
• PubChem SID: 162098704
• PubChem CID: 2060013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.79871
• LogD (pH = 7.4): 3.798722
• Log P: 3.7987223
• Molar Refractivity: 56.603 cm^3
• Polarizability: 21.301136 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Partition Coefficient: 2.449
• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%; 95+%