Metabolite Montelukast 1, 2-Diol
- Name
- Montelukast 1, 2-Diol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- PV596370Q4
- CAS number
- Not Available
- Weight
- Average: 602.183
Monoisotopic: 601.205357042 - Chemical Formula
- C35H36ClNO4S
- InChI Key
- UFQIEVSCRCMNLW-SHISVWIYSA-N
- InChI
- InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1
- IUPAC Name
- 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
- SMILES
- [H]OC(=O)C([H])([H])C1(C([H])([H])S[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1([H])[H]
- Reactions
- Montelukast Montelukast 1, 2-Diol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.95244 predictedDeepCCS 1.0 (2019) [M-H]- 226.95244 predictedDeepCCS 1.0 (2019) [M-H]- 226.95244 predictedDeepCCS 1.0 (2019) [M+H]+ 228.77733 predictedDeepCCS 1.0 (2019) [M+H]+ 228.77733 predictedDeepCCS 1.0 (2019) [M+H]+ 228.77733 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.42726 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.42726 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.42726 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.04e-05 mg/mL ALOGPS logP 6.36 ALOGPS logP 7.45 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 4.4 Chemaxon pKa (Strongest Basic) 3.12 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.65 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 171.05 m3·mol-1 Chemaxon Polarizability 67.15 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon