3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 101761
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H11ClN2S/c1-6-13-10(12)9-7-4-2-3-5-8(7)15-11(9)14-6/h2-5H2,1H3
• InChIKey: VBBUCJFANWYVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81765-97-1
• MDL Number: MFCD00458475
• PubChem SID: 162087631
• PubChem CID: 290237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1687555
• LogD (pH = 7.4): 4.168766
• Log P: 4.168766
• Molar Refractivity: 63.9258 cm^3
• Polarizability: 24.251747 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Partition Coefficient: 2.905
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%; 95+%; 97%