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

• ChemBase ID: 297230
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: CCc1nc2c(c3c(s2)CCCC3)c(n1)Cl
• Canonical SMILES: CCc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C12H13ClN2S/c1-2-9-14-11(13)10-7-5-3-4-6-8(7)16-12(10)15-9/h2-6H2,1H3
• InChIKey: DSIDAKPWUCMMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401511-17-9
• MDL Number: MFCD02677672
• PubChem SID: 180682761
• PubChem CID: 4736848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.817729
• LogD (pH = 7.4): 4.817736
• Log P: 4.817736
• Molar Refractivity: 68.5527 cm^3
• Polarizability: 26.087591 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58°C

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-P501A

Product Information

• Purity: 96%