Basic information
- CAS
1952-98-3- Standard SMILES
NC(CC(=O)O)c1ccc(N(CCCl)CCCl)cc1- InChIKey
LUZAMFFYXAEQAY-UHFFFAOYSA-N- Molecular formula
- C13H18Cl2N2O2
- Average molar mass
- 305.2 g/mol
- Monoisotopic mass
- 304.0745332
Names & identifiers
- Preferred name
- beta-Alanine, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
- IUPAC
- 3-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
- English name
- β-Amino-4-[bis(2-chloroethyl)amino]benzenepropanoic acid
- Molecular formula
- C13H18Cl2N2O2
- Molecular weight
- 305.20022
Names & synonyms
1952-98-3Ho-14BRN 2750748p-Bis(2-chloroethyl)amino-beta-phenylalanine3-(p-(Bis(2-chloroethyl)amino)phenyl)-beta-alaninebeta-ALANINE, 3-(p-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-4-14-00-01686 (Beilstein Handbook Reference)Hydrocinnamic acid, beta-amino-p-(bis(2-chloroethyl)amino)-RefChem:328894Hydrocinnamic acid, beta-amino-p-(bis(2-chloroethyl)amino)-(8CI)3-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid3-AMINO-3-{4-[BIS(2-CHLOROETHYL)AMINO]PHENYL}PROPANOIC ACID
Show more names
Isosarcolysinβ-Amino-4-[bis(2-chloroethyl)amino]benzenepropanoic acid
beta-Amino-4-[bis(2-chloroethyl)amino]benzenepropanoic acidSCHEMBL13499788DTXSID80941285
Database identifiers
- CAS
1952-98-3- PubChem CID
- 16052
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 265
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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