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

• ChemBase ID: 229354
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c1c(s2)CCCC1
• Canonical SMILES: ClCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C11H11ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h1-5H2,(H,13,14,15)
• InChIKey: GDHMBNWVLWMONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89567-03-3
• MDL Number: MFCD00782891
• PubChem SID: 164285264
• PubChem CID: 146058

CALCULATED PROPERTIES

• Acid pKa: 9.270432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8418136
• LogD (pH = 7.4): 2.8367877
• Log P: 2.8419158
• Molar Refractivity: 65.8291 cm^3
• Polarizability: 23.898348 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%