CAS 41263-74-5 4-(Methylamino)-3-nitrobenzoic acid (HCID 283475)

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Basic information

CAS: 41263-74-5
Standard SMILES: CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N
Molecular formula: C8H8N2O4
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.04840674

Names & identifiers

Preferred name: 4-(Methylamino)-3-nitrobenzoic acid
IUPAC: 4-(methylamino)-3-nitrobenzoic acid
English name: 4-(Methylamino)-3-nitrobenzoic acid
Molecular formula: C8H8N2O4
Molecular weight: 196.16

Names & synonyms

4-(methylamino)-3-nitrobenzoic acid41263-74-5DTXSID20300675NSC 138300RefChem:97484DTXCID20251810609-904-5EC 609-904-54-Methylamino-3-nitrobenzoic acid4-Methylamino-3-nitro-benzoic acidMFCD00464322Benzoic acid, 4-(methylamino)-3-nitro-

Show more names

3-BPDabigatran Etexilate Impurity 914-(Methylamino)-3-itrobenzoic acid4-(methylamine)-3-nitrobenzoic acidDabigatran Etexilate Intermediate 54-N-Methylamino-3-nitro benzoic acid4-(Methylamino)-3-nitrobenzoicAcid>4-Methylamino-3-nitrobenzoic acid,99%

NSC-1383004-(methylamino)-3-nitrobenzoicacid4-(methylamino)-3-nitro-benzoic acidNSC138300W3XW4KR39JSCHEMBL321911CHEMBL237731orb1218051

Database identifiers

CAS: 41263-74-5
PubChem CID: 283475
DTXSID: DTXSID20300675
ChEMBL: CHEMBL237731

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 95.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 300 °C · >300°C
Boiling point: 393.7 · 393.7±37.0 °C(Predicted)
Density: 1.472 · 1.472±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Methanol
pka: 4.28 · 4.28±0.10(Predicted)
form: Solid
color: Yellow
InChI: InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(NC)C([N+]([O-])=O)=C1
LogP: 1.54 at · 1.54 at 22℃ and pH6
CAS DataBase Reference: 41263 · 41263-74-5
FDA UNII: 3 XW4KR39J · W3XW4KR39J
Symbol(GHS): 7 · GHS07
Signal word: Warning