Basic information
- CAS
21447-87-0- Standard SMILES
Cc1ccc(C(=O)N2CCCCC2)cc1N(CCCl)CCCl- InChIKey
RUDUXQPKMFPBKF-UHFFFAOYSA-N- Molecular formula
- C17H24Cl2N2O
- Average molar mass
- 343.3 g/mol
- Monoisotopic mass
- 342.1265688
Names & identifiers
- Preferred name
- Piperidine, 1-(3-(bis(2-chloroethyl)amino)-p-toluoyl)-
- IUPAC
- [3-[bis(2-chloroethyl)amino]-4-methylphenyl]-piperidin-1-ylmethanone
- English name
- 3-Bis(2-chloroethyl)amino-4-methylphenyl(1-piperidinyl) ketone
- Molecular formula
- C17H24Cl2N2O
- Molecular weight
- 343.29
Names & synonyms
21447-87-03-(Bis(2-chloroethyl)amino)-p-tolyl piperidyl ketone1-(3-(Bis(2-chloroethyl)amino)-p-toluoyl)piperidineKetone, 3-(bis(2-chloroethyl)amino)-p-tolyl piperidyl-Piperidine, 1-(3-(bis(2-chloroethyl)amino)-p-toluoyl)-RefChem:373051{3-[bis(2-chloroethyl)amino]-4-methylphenyl}(piperidin-1-yl)methanoneDTXSID809440393-Bis(2-chloroethyl)amino-4-methylphenyl(1-piperidinyl) ketoneMethanone, [3-[bis(2-chloroethyl)amino]-4-methylphenyl]-1-piperidinyl-
Database identifiers
- CAS
21447-87-0- PubChem CID
- 88913
- DTXSID
DTXSID80944039- Nikkaji
- J41.524C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Density
- 1.2391 · 1.2391 (rough estimate)
- refractive index
- 1.549 · 1.5490 (estimate)
- Toxicity
- 50 unr-rat: · LD50 unr-rat: 50 mg/kg CTRRDO 62,2045,78
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 unr-rat: 50 mg/kg CTRRDO 62,2045,78
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…