N-(2-chloroethyl)-1-nitrosocarbamoylalanine
Basic information
- CAS
52320-86-2- Standard SMILES
CC(NC(=O)N(CCCl)N=O)C(=O)O- InChIKey
ORNLZEDGUXUSMV-UHFFFAOYSA-N- Molecular formula
- C6H10ClN3O4
- Average molar mass
- 223.61 g/mol
Overview
RN given refers to (DL)-isomer
Names & identifiers
- Preferred name
- N-(2-chloroethyl)-1-nitrosocarbamoylalanine
- IUPAC
- 2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acid
- English name
- N-(2-chloroethyl)-1-nitrosocarbamoylalanine
- Molecular formula
- C6H10ClN3O4
- Molecular weight
- 223.61
Names & synonyms
52320-86-2N-(2-Chloroethyl)-1-nitrosocarbamoylalanineRQ7DG77PZJDL-Alanine, N-(((2-chloroethyl)nitrosoamino)carbonyl)-NSC-171564DL-Alanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-CNC-AlaRefChem:926685N-((2-Chloroethyl)nitrosocarbamoyl)alanineBRN 5545020N-[[(2-Chloroethyl)nitrosoamino]carbonyl]alanine80687-07-6
Show more names
NSC 171564ALANINE, N-((2-CHLOROETHYL)NITROSOCARBAMOYL)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoic acidCHEMBL12435DTXSID10875605ALANINE, N-(((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)-, DL-N-(((2-Chloroethyl)amino)carbonyl)-DL-alanine mononitroso deriv.Alanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-
Database identifiers
- CAS
52320-86-2、80687-07-6- PubChem CID
- 40312
- DTXSID
DTXSID10875605- ChEMBL
CHEMBL12435- UNII
- RQ7DG77PZJ
- Nikkaji
- J480.179B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
LogP0.78
Physicochemical properties
- Density
- 1.521 · 1.521±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.55 · 2.550±0.10(predicted)
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Compound notes
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