Metabolite 2-Chloroticlopidine
- Name
- 2-Chloroticlopidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 298.231
Monoisotopic: 297.014575525 - Chemical Formula
- C14H13Cl2NS
- InChI Key
- INYHLAYOOFHUNE-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2
- IUPAC Name
- 2-chloro-5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine
- SMILES
- ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1
- Reactions
- Ticlopidine 2-Chloroticlopidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.2050026 predictedDarkChem Lite v0.1.0 [M-H]- 159.84941 predictedDeepCCS 1.0 (2019) [M+H]+ 158.0141026 predictedDarkChem Lite v0.1.0 [M+H]+ 162.20741 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.4715026 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.57951 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013922
- ChemSpider
- 30776725
- ChEBI
- 169632
- ZINC
- ZINC000095617646
- Predicted Properties
Property Value Source Water Solubility 0.00737 mg/mL ALOGPS logP 4.93 ALOGPS logP 4.97 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 6.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 78.29 m3·mol-1 Chemaxon Polarizability 30.4 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon