Metabolite 1-Hydroxyphenylcarvedilol
- Name
- 1-Hydroxyphenylcarvedilol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Q4Y7S5VUK5
- CAS number
- Not Available
- Weight
- Average: 422.4736
Monoisotopic: 422.184171952 - Chemical Formula
- C24H26N2O5
- InChI Key
- UQJJKVKQRTUYJW-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-13-12-25-14-16(27)15-31-22-11-10-19(28)24-23(22)17-6-2-3-7-18(17)26-24/h2-11,16,25-28H,12-15H2,1H3
- IUPAC Name
- 4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol
- SMILES
- COC1=CC=CC=C1OCCNCC(O)COC1=C2C(NC3=CC=CC=C23)=C(O)C=C1
- Reactions
- Carvedilol 1-Hydroxyphenylcarvedilol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.149193 predictedDarkChem Lite v0.1.0 [M-H]- 186.52614 predictedDeepCCS 1.0 (2019) [M+H]+ 202.487293 predictedDarkChem Lite v0.1.0 [M+H]+ 188.88414 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.157393 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.81483 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013950
- ChemSpider
- 158745
- ChEBI
- 175370
- Predicted Properties
Property Value Source Water Solubility 0.0146 mg/mL ALOGPS logP 3.02 ALOGPS logP 2.7 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.27 Chemaxon pKa (Strongest Basic) 8.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 95.97 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 117.62 m3·mol-1 Chemaxon Polarizability 46.08 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon