(+-)-Diperodon
Basic information
- CAS
101-08-6- Standard SMILES
O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1- InChIKey
YUGZHQHSNYIFLG-UHFFFAOYSA-N- Molecular formula
- C22H27N3O4
- Average molar mass
- 397.5 g/mol
- Monoisotopic mass
- 397.20015635
Overview
N-phenylcarbamic acid [2-[anilino(oxo)methoxy]-3-(1-piperidinyl)propyl] ester is a carbamate ester.
Names & identifiers
- Preferred name
- (+-)-Diperodon
- IUPAC
- [2-(phenylcarbamoyloxy)-3-piperidin-1-ylpropyl] N-phenylcarbamate
- English name
- DIPERODON
- Molecular formula
- C22H27N3O4
- Molecular weight
- 397.47
Names & synonyms
Diperodon101-08-6Diperodon anhydrousDiperodonumUIN4PYP84RDTXSID10478651,2-Propanediol, 3-(1-piperidinyl)-, bis(phenylcarbamate)(+-)-DiperodonRefChem:588802DTXCID10278412-((phenylcarbamoyl)oxy)-3-(piperidin-1-yl)propyl N-phenylcarbamate202-913-1
Show more names
DiothaneDiperodoneYUGZHQHSNYIFLG-UHFFFAOYSA-N(piperidinomethyl)ethylene dicarbanilate3-Piperidino-1,2-propanediol bis(N-phenylcarbamate)Bis(N-phenylcarbamic acid) 3-piperidino-1,2-propanediylBis(N-phenylcarbamic acid)3-piperidino-1,2-propanediyl ester1,2-PROPANEDIOL,3-(1-PIPERIDINYL)-,BIS(PHENYLCARBAMATE)(ESTER)1,2-Propanediol, 3-(1-piperidinyl)-, 1,2-bis(N-phenylcarbamate)
1,2-Propanediol, 3-(1-piperidinyl)-, bis(phenylcarbamate) (Ester), Monohydrate2456GO94TR[2-(phenylcarbamoyloxy)-3-piperidin-1-ylpropyl] N-phenylcarbamateDiperodon [INN]1-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propan-2-yl N-phenylcarbamateUNII-UIN4PYP84RN-phenylcarbamic acid [2-[anilino(oxo)methoxy]-3-(1-piperidinyl)propyl] esterDiperodonum [INN-Latin]
Database identifiers
- CAS
101-08-6- PubChem CID
- 10831
- DTXSID
DTXSID1047865- ChEMBL
CHEMBL338667- ChEBI
CHEBI:93842- UNII
- UIN4PYP84R
- EC Number
- 202-913-1
- Nikkaji
- J4.991C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 79.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 498
Experimental & physicochemical properties
Collision Cross Section201.59 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 520.91 °C · 520.91°C (rough estimate)
- Density
- 1.2228 · 1.2228 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 8.44 · pKa 8.44(H2O) (Occasionally)
- FDA 21 CFR
- 310.545 · 310.545
- FDA UNII
- 4 PYP84R · UIN4PYP84R
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: N-phenylcarbamic acid [2-[anilino(oxo)methoxy]-3-(1-piperidinyl)propyl] ester is a carbamate ester.
Suppliers
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Related reactions
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Compound notes
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