Dimethyl 4-aminophthalate

HCID 95886

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Basic information

CAS: 51832-31-6
Standard SMILES: COC(=O)c1ccc(N)cc1C(=O)OC
InChIKey: NTBHQNDXAJXRPU-UHFFFAOYSA-N
Molecular formula: C10H11NO4
Average molar mass: 209.2 g/mol
Monoisotopic mass: 209.06880783

Names & identifiers

Preferred name: Dimethyl 4-aminophthalate
IUPAC: dimethyl 4-aminobenzene-1,2-dicarboxylate
English name: dimethyl 4-aminophthalate
Molecular formula: C10H11NO4
Molecular weight: 209.2

Names & synonyms

Dimethyl 4-aminophthalate51832-31-61,2-Benzenedicarboxylic acid, 4-amino-, dimethyl esterAI3-14780EINECS 257-460-2methyl 2-methoxycarbonyl-4-aminobenzoatePhthalic acid, 4-amino-, dimethyl ester4-Amino-phthalsaeuredimethylesterDTXSID80199789NSC 416994-Amino-phthalic acid, dimethyl esterRefChem:134214

Show more names

Diethyl 4-aminophthalatemethyl 5-amino-2-(methoxycarbonyl)benzoate2-Methoxycarbonyl-4-aminobenzoic acid methyl ester1,2-Benzenedicarboxylic acid, 4-amino-, 1,2-dimethyl ester

DTXCID90122280257-460-2NTBHQNDXAJXRPU-UHFFFAOYSA-N1,2-Dimethyl 4-aminophthalatedimethyl 4-aminobenzene-1,2-dicarboxylate4-aminophthalic acid dimethyl esterMFCD000171974-amino-phthalic acid dimethyl ester

Database identifiers

CAS: 51832-31-6
PubChem CID: 95886
DTXSID: DTXSID80199789
UNII: PRN7CAV7ZX
EC Number: 257-460-2
Nikkaji: J89.650K

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 254

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Boiling point: 347.8 · 347.8±22.0 °C(Predicted)
Density: 1.248 · 1.248±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 1.32 · 1.32±0.10(Predicted)
Appearance: Light yellow to yellow Solid
FDA UNII: 7 CAV7ZX · PRN7CAV7ZX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338