12-chloro-10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 232929
• Molecular Formular: C15H18ClN3S
• Molecular Mass: 307.84152
• Monoisotopic Mass: 307.09099627
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CN1CCCCC1
• Canonical SMILES: Clc1nc(CN2CCCCC2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C15H18ClN3S/c16-14-13-10-5-4-6-11(10)20-15(13)18-12(17-14)9-19-7-2-1-3-8-19/h1-9H2
• InChIKey: DOOBXNPTUKTSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-chloro-2-(piperidin-1-ylmethyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04627366
• PubChem SID: 164288839
• PubChem CID: 3564263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9667497
• LogD (pH = 7.4): 4.423752
• Log P: 4.434203
• Molar Refractivity: 84.8958 cm^3
• Polarizability: 32.483032 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%