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

• ChemBase ID: 57873
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: n1cnc(c2c(c(sc12)C)C)Cl
• Canonical SMILES: Cc1sc2c(c1C)c(Cl)ncn2
• InChI: InChI=1S/C8H7ClN2S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3
• InChIKey: HYOBKTVPACQCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine; 4-Chloro-5,6-dimethyl-thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 108831-68-1
• MDL Number: MFCD00464832
• PubChem SID: 162062636
• PubChem CID: 290212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2767253
• LogD (pH = 7.4): 3.2767262
• Log P: 3.2767262
• Molar Refractivity: 51.9786 cm^3
• Polarizability: 19.543932 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Partition Coefficient: 2.117
• Hydrophobicity(logP): 2.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%