Metabolite 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate
- Name
- 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XK13H02419
- CAS number
- Not Available
- Weight
- Average: 227.216
Monoisotopic: 227.079372523 - Chemical Formula
- C10H13NO5
- InChI Key
- KJCFQCNOLVLWTJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13NO5/c11-10(14)16-6-7(12)5-15-9-4-2-1-3-8(9)13/h1-4,7,12-13H,5-6H2,(H2,11,14)
- IUPAC Name
- 2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate
- SMILES
- NC(=O)OCC(O)COC1=C(O)C=CC=C1
- Reactions
- Methocarbamol 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.62274 predictedDeepCCS 1.0 (2019) [M+H]+ 147.01831 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.25548 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083895
- Predicted Properties
Property Value Source Water Solubility 3.06 mg/mL ALOGPS logP -0.33 ALOGPS logP 0.3 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.01 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 54.59 m3·mol-1 Chemaxon Polarizability 22.29 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