Basic information
- CAS
32158-41-1- Standard SMILES
CCCCN1CCC[C@H](OC(=O)Nc2c(C)cccc2Cl)C1- InChIKey
SUGBVZMJIRBHEZ-AWEZNQCLSA-N- Molecular formula
- C17H25ClN2O2
- Average molar mass
- 324.8 g/mol
- Monoisotopic mass
- 324.1604557
Names & identifiers
- Preferred name
- Carbanilic acid, 2-chloro-6-methyl-, N-n-butyl-3-piperidyl ester (S(-))
- IUPAC
- [(3S)-1-butylpiperidin-3-yl] N-(2-chloro-6-methylphenyl)carbamate
- English name
- (-)-N-(2-Chloro-6-methylphenyl)carbamic acid (3S)-1-butyl-3-piperidyl ester
- Molecular formula
- C17H25ClN2O2
- Molecular weight
- 324.85
Names & synonyms
32158-41-1CARBANILIC ACID, 2-CHLORO-6-METHYL-, N-n-BUTYL-3-PIPERIDYL ESTER (S(-))RefChem:1081072BRN 1545815S(-)-HS 37S-(-)-2-Chloro-6-methylcarbanilic acid, N-n-butyl-3-piperidyl ester(-)-N-(2-Chloro-6-methylphenyl)carbamic acid (3S)-1-butyl-3-piperidyl esterCarbamic acid, (2-chloro-6-methylphenyl)-, 1-butyl-3-piperidinyl ester, (S)- (9CI)
Database identifiers
- CAS
32158-41-1- PubChem CID
- 36073
- Nikkaji
- J42.829I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Boiling point
- 388.5 · 388.5±42.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 12.65 · 12.65±0.70(Predicted)
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 20mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intravenous in mouse: 20mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…