10-(chloromethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 114761
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c1c(s2)CCC1
• Canonical SMILES: ClCc1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C10H9ClN2OS/c11-4-7-12-9(14)8-5-2-1-3-6(5)15-10(8)13-7/h1-4H2,(H,12,13,14)
• InChIKey: LFTAXGCADIGOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(chloromethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-(chloromethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-Chloromethyl-3,5,6,7-tetrahydro-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one; 2-(chloromethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one; 2-(chloromethyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

Database IDs

• CAS Number: 91225-70-6
• MDL Number: MFCD00782908
• PubChem SID: 162099758
• PubChem CID: 2303999

CALCULATED PROPERTIES

• Acid pKa: 9.270382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3972452
• LogD (pH = 7.4): 2.3922184
• Log P: 2.3973472
• Molar Refractivity: 61.2281 cm^3
• Polarizability: 22.077074 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Partition Coefficient: 1.625
• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%; 95+%