12-chloro-10-(pyridin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 232935
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: c12c(c(nc(n1)c1cnccc1)Cl)c1c(s2)CCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCc1s2)c1cccnc1
• InChI: InChI=1S/C14H10ClN3S/c15-12-11-9-4-1-5-10(9)19-14(11)18-13(17-12)8-3-2-6-16-7-8/h2-3,6-7H,1,4-5H2
• InChIKey: XPNAVQIJQPKQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370794
• PubChem SID: 164288845
• PubChem CID: 2455016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3497686
• LogD (pH = 7.4): 4.3579936
• Log P: 4.3580995
• Molar Refractivity: 87.9546 cm^3
• Polarizability: 30.014189 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%