Metabolite CVT-2534
- Name
- CVT-2534
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 198.2158
Monoisotopic: 198.089208936 - Chemical Formula
- C10H14O4
- InChI Key
- HSRJKNPTNIJEKV-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
- IUPAC Name
- 3-(2-methoxyphenoxy)propane-1,2-diol
- SMILES
- COC1=CC=CC=C1OCC(O)CO
- Reactions
- Ranolazine CVT-2534 and CVT-2738
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.6368923 predictedDarkChem Lite v0.1.0 [M-H]- 137.36125 predictedDeepCCS 1.0 (2019) [M-H]- 150.6368923 predictedDarkChem Lite v0.1.0 [M-H]- 137.36125 predictedDeepCCS 1.0 (2019) [M+H]+ 150.8847923 predictedDarkChem Lite v0.1.0 [M+H]+ 141.0494 predictedDeepCCS 1.0 (2019) [M+H]+ 150.8847923 predictedDarkChem Lite v0.1.0 [M+H]+ 141.0494 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.8043923 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.13516 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.8043923 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.13516 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 14.9 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.34 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 13.62 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.92 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 51.24 m3·mol-1 Chemaxon Polarizability 20.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon