Metabolite 2-hydroxymethyl-pyridine carboxylic acid
- Name
- 2-hydroxymethyl-pyridine carboxylic acid
- Description
- Not Available
- Structure
Structure for 2-hydroxymethyl-pyridine carboxylic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 139.154
Monoisotopic: 139.063328534 - Chemical Formula
- C7H9NO2
- InChI Key
- QMPOODVVGYNSJC-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9NO2/c1-5-6(7(9)10)3-2-4-8-5/h2,4,8H,3H2,1H3,(H,9,10)
- IUPAC Name
- 2-methyl-1,4-dihydropyridine-3-carboxylic acid
- SMILES
- CC1=C(CC=CN1)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.754974 predictedDeepCCS 1.0 (2019) [M+H]+ 125.13012 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.73738 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 15342696
- Predicted Properties
Property Value Source Water Solubility 19.7 mg/mL ALOGPS logP 0.66 ALOGPS logP -2.3 Chemaxon logS -0.85 ALOGPS pKa (Strongest Acidic) -0.41 Chemaxon pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.84 m3·mol-1 Chemaxon Polarizability 13.98 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon