Basic information
- CAS
4213-31-4- Standard SMILES
O=C(O)C(=O)Cc1ccc(N(CCCl)CCCl)cc1- InChIKey
MGZHFKFYFIKVPL-UHFFFAOYSA-N- Molecular formula
- C13H15Cl2NO3
- Average molar mass
- 304.17 g/mol
- Monoisotopic mass
- 303.0428987
Names & identifiers
- Preferred name
- Pyruvic acid, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
- IUPAC
- 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-oxopropanoic acid
Names & synonyms
Pyruvic acid, 3-(p-(bis(2-chloroethyl)amino)phenyl)-4213-31-4NSC-486132X9C8XE2AFPyruvic acid, (p-(bis(2-chloroethyl)amino)phenyl)-DTXSID30194966Pyruvic acid, [p-[bis(2-chloroethyl)amino]phenyl]-Pyruvic acid, (p-[bis(2-chloroethyl)amino]phenyl)-RefChem:1097693DTXCID701174574-(Bis(2-chloroethyl)amino)-I+--oxobenzenepropanoic acidMP 675
Show more names
3-{4-[bis(2-chloroethyl)amino]phenyl}-2-oxopropanoic acidNSC 48613BRN 31012793-(p-(Bis(2-chloroethyl)amino)phenyl)pyruvic acidSCHEMBL9506408NSC486134-[Bis(2-chloroethyl)amino]-alpha-oxobenzenepropanoic acidBenzenepropanoic acid, 4-[bis(2-chloroethyl)amino]-alpha-oxo-
Database identifiers
- CAS
4213-31-4- PubChem CID
- 96022
- DTXSID
DTXSID30194966- UNII
- 2X9C8XE2AF
- Nikkaji
- J72.992B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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