12-chloro-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 231646
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C10H9ClN2S/c1-5-12-9(11)8-6-3-2-4-7(6)14-10(8)13-5/h2-4H2,1H3
• InChIKey: INKZGTQKVYLRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-Chloro-6-methyl-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene

Database IDs

• CAS Number: 300816-24-4
• MDL Number: MFCD00572401
• PubChem SID: 164287556
• PubChem CID: 789819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7485163
• LogD (pH = 7.4): 3.7485268
• Log P: 3.748527
• Molar Refractivity: 59.3248 cm^3
• Polarizability: 22.417233 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%