Azasetron hydrochlorideProduct ingredient for Azasetron
- Name
- Azasetron hydrochloride
- Drug Entry
- Azasetron
- Accession Number
- DBSALT003218
- Structure
Structure for Azasetron hydrochloride (DBSALT003218)
- Synonyms
- Azasetron HCl / Azasetron hydrochloride
- UNII
- 2BSS7XL60S
- CAS Number
- 123040-16-4
- Weight
- Average: 386.27
Monoisotopic: 385.0959969 - Chemical Formula
- C17H21Cl2N3O3
- InChI Key
- DBMKBKPJYAHLQP-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
- IUPAC Name
- N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride
- SMILES
- Cl.CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)NC1CN2CCC1CC2
- External Links
- ChemSpider
- 102928
- ChEBI
- 31246
- ChEMBL
- CHEMBL4303332
- Predicted Properties
Property Value Source Water Solubility 0.382 mg/mL ALOGPS logP 1.83 ALOGPS logP 0.67 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) 7.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 61.88 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 90.69 m3·mol-1 Chemaxon Polarizability 35.89 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 No Chemaxon