Basic information
- CAS
13045-94-8- Standard SMILES
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O- InChIKey
SGDBTWWWUNNDEQ-UHFFFAOYSA-N- Molecular formula
- C13H18Cl2N2O2
- Average molar mass
- 305.2 g/mol
- Monoisotopic mass
- 304.0745332
Overview
Merphalan can cause cancer according to an independent committee of scientific and health experts.
Names & identifiers
- Preferred name
- Sarcolysin
- IUPAC
- 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
- English name
- Sarcolysinum
- Molecular formula
- C13H18Cl2N2O2
- Molecular weight
- 305.2
Names & synonyms
SarcolysinMerphalan531-76-0SarcolysinumSarcolysin [INN]SarcolisinaPhenylalanin-lostSarcolysine [INN-French]Sarcolysinum [INN-Latin]Phenylalanin-lost [German]Sarcolisina [INN-Spanish]CCRIS 376
Show more names
MerfalanMARPHALANDL-SarcolysinDL-Sarcolysinerac-Melphalan-d8D8-rac-MelphalanDL-Phenylalanine mustard
NCI-CO4944A960M0G5TP4-[Bis(2-chloroethyl)amino]phenylalanineAI3-25298MERPHALAN [IARC]DTXSID9031569Phenylalanine, 4-(bis(2-chloroethyl)amino)-MERPHALAN (IARC)
Database identifiers
- CAS
13045-94-8、148-82-3、531-76-0- PubChem CID
- 4053
- DTXSID
DTXSID9031569- ChEMBL
CHEMBL429405- ChEBI
CHEBI:82339- UNII
- A960M0G5TP
- Nikkaji
Properties
Computed structural properties
- XLogP
- -0.5
- 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
Physicochemical properties
- Melting point
- 180.5 °C · 180.5°C
- Density
- 1.3587 · 1.3587 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- storage temp.
- 2 · 2-8°C
- Boiling point
- 473.1 · 473.1±45.0 °C(Predicted)
- pka
- 2.12 · 2.12±0.10(Predicted)
- color
- Needles from MeOH
- FDA UNII
- 960 M0G5TP · A960M0G5TP
- Proposition 65 List
- Merphalan
- IARC
- 2 B · 2B (Vol. 9, Sup 7) 1987
- EPA Substance Registry System
- Merphalan (531-76-0)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H351-H361
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Carcinogenicity
Toxicology
Carcinogen Classification
Merphalan
Group 2B: Possibly carcinogenic to humans
Volume 9: (1975) Some Aziridines, N-, S- and O-Mustards and Selenium
1987
1987
Safety data
- Toxicity
- LD50 orl-rat: 105 mg/kg AICCA6 20,144,64
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H315-H319-H335-H351-H361
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P405-P501
Chemistry & industry
Applications
General DescriptionTiny needles (from methanol).
Suppliers7 total
上海稳同科技有限公司02151600108 13062666369 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Additional notes
DefinitionChEBI: Merphalan is a monocarboxylic acid.
Related reactions
1 records
Compound notes
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