Metabolite 2'-Hydroxynicotine
- Name
- 2'-Hydroxynicotine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 178.235
Monoisotopic: 178.110613079 - Chemical Formula
- C10H14N2O
- InChI Key
- BOQRPPFUUSHFGW-SNVBAGLBSA-N
- InChI
- InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1
- IUPAC Name
- (2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol
- SMILES
- [H]C1=NC([H])=C(C([H])=C1[H])[C@@]1(O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
- Reactions
- Nicotine 2'-Hydroxynicotine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.18272 predictedDeepCCS 1.0 (2019) [M+H]+ 137.57828 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.97646 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001329
- ChemSpider
- 19951246
- ChEMBL
- CHEMBL3544720
- ZINC
- ZINC000003869622
- Predicted Properties
Property Value Source Water Solubility 125.0 mg/mL ALOGPS logP -0.01 ALOGPS logP 0.74 Chemaxon logS -0.15 ALOGPS pKa (Strongest Acidic) 12.32 Chemaxon pKa (Strongest Basic) 7.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 36.36 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.23 m3·mol-1 Chemaxon Polarizability 19.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon