3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 231158
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)C
• InChI: InChI=1S/C12H13ClN2S/c1-6-3-4-8-9(5-6)16-12-10(8)11(13)14-7(2)15-12/h6H,3-5H2,1-2H3
• InChIKey: DNHPYCAMLHXYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine; 4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 610274-01-6
• MDL Number: MFCD03085777
• PubChem SID: 164287068
• PubChem CID: 3860934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4766865
• LogD (pH = 7.4): 4.476697
• Log P: 4.476697
• Molar Refractivity: 68.4744 cm^3
• Polarizability: 26.087831 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 91-95°C
• Hydrophobicity(logP): 4.207

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%