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

• ChemBase ID: 265882
• Molecular Formular: C13H13ClN2S
• Molecular Mass: 264.77372
• Monoisotopic Mass: 264.04879711
• SMILES: c12c(c(nc(n1)C1CC1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)C1CC1
• InChI: InChI=1S/C13H13ClN2S/c14-11-10-8-3-1-2-4-9(8)17-13(10)16-12(15-11)7-5-6-7/h7H,1-6H2
• InChIKey: IQOOKMNKIJCWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03124472
• PubChem SID: 164321792
• PubChem CID: 858999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8839593
• LogD (pH = 7.4): 4.883963
• Log P: 4.8839636
• Molar Refractivity: 71.325 cm^3
• Polarizability: 27.202606 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 4.132

Product Information

• Purity: 95%