Metabolite O-desmethylbetrixaban
- Name
- O-desmethylbetrixaban
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- J86KUA84SP
- CAS number
- Not Available
- Weight
- Average: 437.88
Monoisotopic: 437.1254672 - Chemical Formula
- C22H20ClN5O3
- InChI Key
- XALQAROEPNDIFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H20ClN5O3/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-9-8-16(29)11-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24,29H,1-2H3,(H,26,30)(H,25,27,31)
- IUPAC Name
- N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-hydroxybenzamide
- SMILES
- CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1
- Reactions
- Betrixaban O-desmethylbetrixaban
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.76607 predictedDeepCCS 1.0 (2019) [M+H]+ 201.12407 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.21721 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.036 mg/mL ALOGPS logP 2.52 ALOGPS logP 2.93 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 8.79 Chemaxon pKa (Strongest Basic) 11.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 133.81 m3·mol-1 Chemaxon Polarizability 45.39 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon