3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene

• ChemBase ID: 250060
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: c12c(sc3c2CCCCC3)nc(nc1Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc1c2CCCCC1
• InChI: InChI=1S/C12H13ClN2S/c1-7-14-11(13)10-8-5-3-2-4-6-9(8)16-12(10)15-7/h2-6H2,1H3
• InChIKey: FCVCCAFFZXPKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD07339310
• PubChem SID: 164305970
• PubChem CID: 7129659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5889945
• LogD (pH = 7.4): 4.5890055
• Log P: 4.5890055
• Molar Refractivity: 68.5268 cm^3
• Polarizability: 26.087788 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 4.247

Product Information

• Purity: 95%