Piperidine, 1-(m-(bis(2-chloroethyl)amino)benzoyl)-
Basic information
- CAS
24813-03-4- Standard SMILES
O=C(c1cccc(N(CCCl)CCCl)c1)N1CCCCC1- InChIKey
IEJBRKRLLHCIRJ-UHFFFAOYSA-N- Molecular formula
- C16H22Cl2N2O
- Average molar mass
- 329.3 g/mol
- Monoisotopic mass
- 328.1109187
Names & identifiers
- Preferred name
- Piperidine, 1-(m-(bis(2-chloroethyl)amino)benzoyl)-
- IUPAC
- [3-[bis(2-chloroethyl)amino]phenyl]-piperidin-1-ylmethanone
- English name
- 3-[Bis(2-chloroethyl)amino]phenylpiperidino ketone
- Molecular formula
- C16H22Cl2N2O
- Molecular weight
- 329.26
Names & synonyms
Piperidine, 1-(m-(bis(2-chloroethyl)amino)benzoyl)-24813-03-41-((Bis(2-chloroethyl)amino)benzoyl)piperidineKetone, m-(bis(2-chloroethyl)amino)phenyl piperidinoDTXSID40179507RefChem:373143DTXCID30101998{3-[bis(2-chloroethyl)amino]phenyl}(piperidin-1-yl)methanone1-[m-[Bis(2-chloroethyl)amino]benzoyl]piperidine3-[Bis(2-chloroethyl)amino]phenylpiperidino ketoneMethanone, [3-[bis(2-chloroethyl)amino]phenyl]-1-piperidinyl-
Database identifiers
- CAS
24813-03-4- PubChem CID
- 212740
- DTXSID
DTXSID40179507- Nikkaji
- J77.349B
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Melting point
- 84 °C · 84 °C
- Boiling point
- 195 °C · 195°C (rough estimate)
- Density
- 1.2584 · 1.2584 (rough estimate)
- refractive index
- 1.549 · 1.5490 (estimate)
- pka
- 3 · 3+-.0.50(Predicted)
- Toxicity
- 50 unr-rat: · LD50 unr-rat: 134 mg/kg NEOLA4 27,271,80
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: 134 mg/kg NEOLA4 27,271,80
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Related reactions
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Compound notes
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