3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 265884
• Molecular Formular: C14H11ClN4S
• Molecular Mass: 302.78194
• Monoisotopic Mass: 302.03929505
• SMILES: c12c(c(nc(n1)c1nccnc1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)c1cnccn1
• InChI: InChI=1S/C14H11ClN4S/c15-12-11-8-3-1-2-4-10(8)20-14(11)19-13(18-12)9-7-16-5-6-17-9/h5-7H,1-4H2
• InChIKey: GEPPWBCPYIBEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene

Database IDs

• MDL Number: MFCD13805864
• PubChem SID: 164321794
• PubChem CID: 18460368

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9316843
• LogD (pH = 7.4): 3.9316847
• Log P: 3.9316847
• Molar Refractivity: 90.0267 cm^3
• Polarizability: 30.985712 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%