Metabolite monohydroxy-bendamustine (bendamustine metabolite HP1)
- Name
- monohydroxy-bendamustine (bendamustine metabolite HP1)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- EP861GFN77
- CAS number
- Not Available
- Weight
- Average: 339.82
Monoisotopic: 339.1349693 - Chemical Formula
- C16H22ClN3O3
- InChI Key
- PFTRYOMJJKBZKV-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H22ClN3O3/c1-19-14-6-5-12(20(8-7-17)9-10-21)11-13(14)18-15(19)3-2-4-16(22)23/h5-6,11,21H,2-4,7-10H2,1H3,(H,22,23)
- IUPAC Name
- 4-{5-[(2-chloroethyl)(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
- SMILES
- CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCO)CCCl
- 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]- 173.39183 predictedDeepCCS 1.0 (2019) [M+H]+ 175.74985 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.84299 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10332604
- ZINC
- ZINC000097974890
- Predicted Properties
Property Value Source Water Solubility 0.448 mg/mL ALOGPS logP 1.75 ALOGPS logP 0.31 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.38 Chemaxon pKa (Strongest Basic) 6.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 89.86 m3·mol-1 Chemaxon Polarizability 37.14 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon