Metabolite carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid
- Name
- carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 301.766
Monoisotopic: 301.10808584 - Chemical Formula
- C14H20ClNO4
- InChI Key
- IZPPAHZRVDTEHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)
- IUPAC Name
- 3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid
- SMILES
- CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O
- Reactions
- Bupranolol carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.2961652 predictedDarkChem Lite v0.1.0 [M-H]- 166.68245 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5553652 predictedDarkChem Lite v0.1.0 [M+H]+ 169.04047 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.4658652 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.13371 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061131
- ChemSpider
- 157175
- ChEBI
- 193852
- Predicted Properties
Property Value Source Water Solubility 0.127 mg/mL ALOGPS logP 0.35 ALOGPS logP -0.066 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.79 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 77.14 m3·mol-1 Chemaxon Polarizability 32.09 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