Basic information
- CAS
25901-27-3- Standard SMILES
O=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1- InChIKey
NZLOFCLTCZFBJU-UHFFFAOYSA-N- Molecular formula
- C11H12N2O5
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.07462149
Names & identifiers
- Preferred name
- 3'-Nitroglutaranilic acid
- IUPAC
- 5-(3-nitroanilino)-5-oxopentanoic acid
- English name
- N-Methyl-2,4-dinitroaniline
- Molecular formula
- C11H12N2O5
- Molecular weight
- 252.22
Names & synonyms
25901-27-33'-nitroglutaranilic acidRefChem:484717665-986-24-[(3-nitrophenyl)carbamoyl]butanoic Acid5-(3-nitroanilino)-5-oxopentanoic acid5-((3-Nitrophenyl)amino)-5-oxopentanoic acid5-[(3-nitrophenyl)amino]-5-oxopentanoic acidMFCD000298765-(3-Nitroanilino)-5-oxo-pentanoic acid4-[N-(3-nitrophenyl)carbamoyl]butanoic acidCambridge id 5259628
Show more names
N-Methyl-2,4-dinitroanilinePentanoic acid, 5-[(3-nitrophenyl)aMino]-5-oxo-
Oprea1_761157MLS000776567SCHEMBL7825577CHEMBL1508648HMS2670F05ABA90127BBL000764SBB057115
Database identifiers
- CAS
25901-27-3- PubChem CID
- 736015
- ChEMBL
CHEMBL1508648- EC Number
- 665-986-2
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
Solubility>37.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 171 · 171-172°C
- Boiling point
- 540 · 540.0±35.0 °C(Predicted)
- Density
- 1.412 · 1.412±0.06 g/cm3(Predicted)
- pka
- 4.62 · 4.62±0.10(Predicted)
- FDA UNII
- 75 L8MPZ · YMZ75L8MPZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
连云港腾发生物科技有限公司15950718863 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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