Clemizole hydrochlorideProduct ingredient for Clemizole
- Name
- Clemizole hydrochloride
- Drug Entry
- Clemizole
- Accession Number
- DBSALT003128
- Structure
Structure for Clemizole hydrochloride (DBSALT003128)
- Synonyms
- Clemizole HCl / Clemizole hydrochloride
- External IDs
- P 48
- UNII
- 85W6I13D8M
- CAS Number
- 1163-36-6
- Weight
- Average: 362.3
Monoisotopic: 361.1112531 - Chemical Formula
- C19H21Cl2N3
- InChI Key
- DNFMJYXRIMLMBZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H
- IUPAC Name
- 1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-1,3-benzodiazole hydrochloride
- SMILES
- Cl.ClC1=CC=C(CN2C(CN3CCCC3)=NC3=CC=CC=C23)C=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.02 mg/mL ALOGPS logP 4.09 ALOGPS logP 4.23 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 7.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 21.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 94.69 m3·mol-1 Chemaxon Polarizability 35.44 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon