Metabolite dihydroxy-bendamustine (bendamustine metabolite HP2)
- Name
- dihydroxy-bendamustine (bendamustine metabolite HP2)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 64ELC90802
- CAS number
- Not Available
- Weight
- Average: 321.377
Monoisotopic: 321.168856233 - Chemical Formula
- C16H23N3O4
- InChI Key
- XQMDIDKYVZPCNV-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
- IUPAC Name
- 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
- SMILES
- CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCO)CCO
- Reactions
- Bendamustine monohydroxy-bendamustine (bendamustine metabolite HP1)
- monohydroxy-bendamustine (bendamustine metabolite HP1) dihydroxy-bendamustine (bendamustine metabolite HP2)
- Bendamustine monohydroxy-bendamustine (bendamustine metabolite HP1)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.2938746 predictedDarkChem Lite v0.1.0 [M-H]- 170.55174 predictedDeepCCS 1.0 (2019) [M+H]+ 194.1797746 predictedDarkChem Lite v0.1.0 [M+H]+ 172.90974 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.7598746 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.00288 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10332605
- ZINC
- ZINC000028539533
- Predicted Properties
Property Value Source Water Solubility 2.8 mg/mL ALOGPS logP 0.91 ALOGPS logP -1 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 4.38 Chemaxon pKa (Strongest Basic) 6.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.82 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 86.81 m3·mol-1 Chemaxon Polarizability 35.86 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon