Basic information
- CAS
54940-95-3- Standard SMILES
NC(Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)C(=O)O- InChIKey
VEBTZMUIBMIPCD-UHFFFAOYSA-N- Molecular formula
- C14H19Cl2N3O4
- Average molar mass
- 364.2 g/mol
- Monoisotopic mass
- 363.07526145
Overview
structure
Names & identifiers
- Preferred name
- 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine
- IUPAC
- 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acid
- English name
- Nitrocaphane
- Molecular formula
- C14H19O4N3CL2
- Molecular weight
- 364.22
Names & synonyms
Nitrocaphane54940-95-3AT-12586BMN3HZW9E2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanineNSC-245413Phenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-5-nitro-DTXSID201201485AT12582-{[bis(2-chloroethyl)amino]methyl}-5-nitrophenylalaninePhenylalanine, 2-[[bis(2-chloroethyl)amino]methyl]-5-nitro-2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenylalanine
Show more names
NITROCAPHANE USP/EP/BP3-[2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenyl]-2-aminopropionic acid(S)-2-Amino-3-(2-((bis(2-chloroethyl)amino)methyl)-5-nitrophenyl)propanoic acid
RefChem:166084DTXCID401632919Nitrocaphane/32-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acidNSC 245413AT 1258UNII-6BMN3HZW9ENITROCAPHANE [WHO-DD]
Database identifiers
- CAS
54940-95-3- PubChem CID
- 99871
- DTXSID
DTXSID201201485- ChEMBL
CHEMBL514346- UNII
- 6BMN3HZW9E
- Nikkaji
- J126.296C
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Boiling point
- 475.2 · 475.2±45.0 °C(Predicted)
- Density
- 1.392 · 1.392
- storage temp.
- 2 · 2-8°C
- pka
- 2.07 · 2.07±0.15(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 BMN3HZW9E · 6BMN3HZW9E
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers10 total
上海安化生物技术有限公司021-61263375 18168859245
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
无锡迈默拓普生物科技有限公司15061806929 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
重庆卡兰医药有限公司[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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