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

• ChemBase ID: 233168
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c12c(c(=O)[nH]c(n1)C(Cl)C)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)C(Cl)C
• InChI: InChI=1S/C13H15ClN2OS/c1-6-3-4-8-9(5-6)18-13-10(8)12(17)15-11(16-13)7(2)14/h6-7H,3-5H2,1-2H3,(H,15,16,17)
• InChIKey: GUTITAIFXWJJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635826
• PubChem SID: 164289078
• PubChem CID: 3809716

CALCULATED PROPERTIES

• Acid pKa: 9.217255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.697583
• LogD (pH = 7.4): 3.6919136
• Log P: 3.6976993
• Molar Refractivity: 74.8716 cm^3
• Polarizability: 27.550175 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%