Metabolite 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate
- Name
- 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9P9G9DSF2I
- CAS number
- Not Available
- Weight
- Average: 257.242
Monoisotopic: 257.089937207 - Chemical Formula
- C11H15NO6
- InChI Key
- IWSVCSXGAQOZED-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H15NO6/c1-16-10-4-7(13)2-3-9(10)17-5-8(14)6-18-11(12)15/h2-4,8,13-14H,5-6H2,1H3,(H2,12,15)
- IUPAC Name
- 2-hydroxy-3-(4-hydroxy-2-methoxyphenoxy)propyl carbamate
- SMILES
- COC1=C(OCC(O)COC(N)=O)C=CC(O)=C1
- Reactions
- Methocarbamol 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.24564 predictedDeepCCS 1.0 (2019) [M+H]+ 160.60362 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.6968 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083885
- Predicted Properties
Property Value Source Water Solubility 2.2 mg/mL ALOGPS logP 0.37 ALOGPS logP 0.14 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 9.92 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.24 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 61.05 m3·mol-1 Chemaxon Polarizability 25.28 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