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

• ChemBase ID: 144015
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: Cc1cc2c(s1)ncnc2Cl
• Canonical SMILES: Cc1sc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C7H5ClN2S/c1-4-2-5-6(8)9-3-10-7(5)11-4/h2-3H,1H3
• InChIKey: NNEBWENPZIGRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106691-21-8
• MDL Number: MFCD03030440
• PubChem SID: 162238232
• PubChem CID: 2757710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7633033
• LogD (pH = 7.4): 2.763305
• Log P: 2.763305
• Molar Refractivity: 46.9374 cm^3
• Polarizability: 17.792696 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H5ClN2S

DETAILS

Sigma Aldrich - CBR00096

Other Notes
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Legal Information
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