Metabolite CVT-2537
- Name
- CVT-2537
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- J7KKT84Z1Z
- CAS number
- Not Available
- Weight
- Average: 207.229
Monoisotopic: 207.089543283 - Chemical Formula
- C11H13NO3
- InChI Key
- YOCGFEUPNGOSJI-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H13NO3/c1-7-4-3-5-8(2)11(7)12-9(13)6-10(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
- IUPAC Name
- 2-[(2,6-dimethylphenyl)carbamoyl]acetic acid
- SMILES
- CC1=CC=CC(C)=C1NC(=O)CC(O)=O
- Reactions
- Ranolazine CVT-2513 and CVT-2535
- CVT-2535 CVT-2537
- Ranolazine CVT-2513 and CVT-2535
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.9312 predictedDeepCCS 1.0 (2019) [M+H]+ 141.85649 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.95845 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 25722262
- Predicted Properties
Property Value Source Water Solubility 0.243 mg/mL ALOGPS logP 0.96 ALOGPS logP 2.13 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.32 Chemaxon pKa (Strongest Basic) -7.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 57.35 m3·mol-1 Chemaxon Polarizability 21.2 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