Basic information
- CAS
2185-98-0- Standard SMILES
[Cl-].[Cl-].[NH3+]C(Cc1ccccc1C[NH+](CCCl)CCCl)C(=O)O- InChIKey
IPIMPKPAJIIOMJ-UHFFFAOYSA-N- Molecular formula
- C14H22Cl4N2O2
- Average molar mass
- 392.1 g/mol
- Monoisotopic mass
- 390.043539
Names & identifiers
- Preferred name
- 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
- IUPAC
- [2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium dichloride
- English name
- AT-581
- Molecular formula
- C14H21Cl3N2O2
- Molecular weight
- 355.68
Names & synonyms
Ocaphane Hydrochloride2185-98-0[2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium;dichloride3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochlorideAT 581o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloridePhenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-, dihydrochlorideAlanine, 3-(alpha-(bis(2-chloroethyl)amino)-o-tolyl)-, dihydrochlorideALANINE, 3-(o-((BIS(2-CHLOROETHYL)AMINO)METHYL)PHENYL)-, DIHYDROCHLORIDEAT-581Ocaphane HClOCAPHANE USP/EP/BP
Database identifiers
- CAS
2185-98-0- PubChem CID
- 16604
Properties
Computed structural properties
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Toxicity
- 2 mg/kg/10D-I:BLD · TDLo ivn-hmn: 2 mg/kg/10D-I:BLD XPHPAW441,186,74
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
- TDLo ivn-hmn: 2 mg/kg/10D-I:BLD XPHPAW441,186,74
Chemistry & industry
Applications
UsesOcaphane (AT-581) is a potent antitumor agent used in the study of various animal tumors.
Suppliers4 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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