Alanine, 3-(4-(bis(2-chloroethyl)amino)-3-methoxyphenyl)-
Completing data — refresh the page later to see the latest
Basic information
- CAS
66902-62-3- Standard SMILES
COc1cc(CC(N)C(=O)O)ccc1N(CCCl)CCCl- InChIKey
PDUXIBFAWGEDRX-UHFFFAOYSA-N- Molecular formula
- C14H20Cl2N2O3
- Average molar mass
- 335.2 g/mol
- Monoisotopic mass
- 334.08509786
Names & identifiers
- Preferred name
- Alanine, 3-(4-(bis(2-chloroethyl)amino)-3-methoxyphenyl)-
- IUPAC
- 2-amino-3-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]propanoic acid
- English name
- 3-[4-[Bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-aminopropionic acid
- Molecular weight
- 0
Names & synonyms
66902-62-33-(4-(Bis(2-chloroethyl)amino)-3-methoxyphenyl)alaninep-Bis(2-chloroethyl)amino-o-methoxyphenylalanineALANINE, 3-(4-(BIS(2-CHLOROETHYL)AMINO)-3-METHOXYPHENYL)-RefChem:3179593PDTXSID009855404-[Bis(2-chloroethyl)amino]-3-methoxyphenylalanine3-[4-[Bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-aminopropionic acid
Database identifiers
- CAS
66902-62-3- PubChem CID
- 48279
- DTXSID
DTXSID00985540- Nikkaji
- J74.959A
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 75.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Density
- 1.3867 · 1.3867 (rough estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 39mg/kg
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 intraperitoneal in mouse: 39mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…