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

• ChemBase ID: 231528
• Molecular Formular: C11H10Cl2N2S
• Molecular Mass: 273.1815
• Monoisotopic Mass: 271.99417469
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CCl
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2
• InChIKey: JDLGNDFPKYNLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88203-17-2
• MDL Number: MFCD03970017
• PubChem SID: 164287438
• PubChem CID: 2402155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.745947
• LogD (pH = 7.4): 4.745947
• Log P: 4.745947
• Molar Refractivity: 68.679 cm^3
• Polarizability: 26.19582 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%