5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 229411
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c12c(nc([nH]c1=O)CCl)sc1c2CCC(C1)C
• Canonical SMILES: ClCc1nc2sc3c(c2c(=O)[nH]1)CCC(C3)C
• InChI: InChI=1S/C12H13ClN2OS/c1-6-2-3-7-8(4-6)17-12-10(7)11(16)14-9(5-13)15-12/h6H,2-5H2,1H3,(H,14,15,16)
• InChIKey: JGLLKEGGYWYAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Chloromethyl-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03966912
• PubChem SID: 164285321
• PubChem CID: 3705368

CALCULATED PROPERTIES

• Acid pKa: 9.270114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1288354
• LogD (pH = 7.4): 3.1238015
• Log P: 3.1289349
• Molar Refractivity: 70.3777 cm^3
• Polarizability: 25.72256 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%