12-chloro-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 239100
• Molecular Formular: C16H20ClN3S
• Molecular Mass: 321.8681
• Monoisotopic Mass: 321.10664634
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nc(Cl)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C16H20ClN3S/c1-10-5-7-20(8-6-10)9-13-18-15(17)14-11-3-2-4-12(11)21-16(14)19-13/h10H,2-9H2,1H3
• InChIKey: DXAIMXMFLYCVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364995
• PubChem SID: 164295010
• PubChem CID: 2566119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1256967
• LogD (pH = 7.4): 4.7253137
• Log P: 4.742134
• Molar Refractivity: 89.4444 cm^3
• Polarizability: 34.321915 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%