Metamelfalan, (A+-)-

HCID 14152

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Basic information

CAS: 1088-78-4
Standard SMILES: NC(Cc1cccc(N(CCCl)CCCl)c1)C(=O)O
InChIKey: QDGAVODICPCDMU-UHFFFAOYSA-N
Molecular formula: C13H18Cl2N2O2
Average molar mass: 305.2 g/mol
Monoisotopic mass: 304.0745332

Names & identifiers

Preferred name: Metamelfalan, (A+-)-
IUPAC: 2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid

Names & synonyms

8BA40E8GDCNSC-27381DL-Phenylalanine, 3-(bis(2-chloroethyl)amino)-ALANINE, 3-(m-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-, DL-3-(BIS(2-CHLOROETHYL)AMINO)PHENYLALANINEDL-Phenylalanine, 3-[bis(2-chloroethyl)amino]-Metamelfalan, (A+-)-RefChem:1089014DTXCID00811279DTXSID70862531m-DL-Sarcolysinm-DL-Sarcolysine

Show more names

rac-meta-Melphalan1088-79-5MP 267Metamelfalan, (+/-)-DL-Alanine, 3-(m-(bis(2-chloroethyl)amino)phenyl)-NSC 27381DL-Alanine, 3-(m-[bis(2-chloroethyl)amino]phenyl)-3-(Bis(2-chloroethyl)amino)-DL-phenylalanine

Database identifiers

CAS: 1088-78-4、1088-79-5、1088-80-8
PubChem CID: 14152
ChEMBL: CHEMBL461166
UNII: 8BA40E8GDC

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 66.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 273

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