Dimethyl 3-aminobenzene-1,2-dicarboxylate

HCID 13399384CAS 34529-06-1

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Basic information

Standard SMILES: COC(=O)c1cccc(N)c1C(=O)OC
InChIKey: VEJKSNHPNFHCLF-UHFFFAOYSA-N
Molecular formula: C10H11NO4
Average molar mass: 209.2 g/mol
Monoisotopic mass: 209.06880783

Names & identifiers

Preferred name: Dimethyl 3-aminobenzene-1,2-dicarboxylate
IUPAC: dimethyl 3-aminobenzene-1,2-dicarboxylate
English name: 3-Amino-1,2-phthalic acid, dimethyl ester
Molecular formula: C10H11NO4
Molecular weight: 209.2

Names & synonyms

34529-06-1dimethyl 3-aminobenzene-1,2-dicarboxylateDTXSID80539363RefChem:338563DTXCID10490150Dimethyl 3-aminophthalate1,2-dimethyl 3-aminobenzene-1,2-dicarboxylate3-Amino-phthalic acid dimethyl esterMFCD09029586DIMETHYL 3-AMINO-1,2-BENZENEDICARBOXYLATE3-AMINO-1,2-PHTHALIC ACID, DIMETHYL ESTERmethyl 3-amino phthalate

Show more names

MFCD16293748Apster Impurity 75.Sitagliptin Impurity 37-d3dimethyl 3-aminobenzene-1,2-dioate

CS-W019874Methyl 3-amino-2-(methoxycarbonyl)benzoate1,2-benzenedicarboxylic acid, 3-amino-, dimethyl ester, hydrochloridemethyl 2-amino-6-(methoxycarbonyl)benzoate3-Aminophthalic Acid Dimethyl Ester1,2-Benzenedicarboxylic acid, 3-amino-, dimethyl esterDimethyl3-aminophthalateApremilast Impurity 132

Database identifiers

CAS: 34529-06-1
PubChem CID: 13399384
DTXSID: DTXSID80539363
Nikkaji: J1.663.431J

Properties

Computed structural properties

XLogP: 1.7
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

Physicochemical properties

Boiling point: 306 ℃ · 306℃
Density: 1.248 · 1.248
Flash point: 136 ℃ · 136℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 1.05 · 1.05±0.10(Predicted)
Appearance: Off-white to yellow Solid-Liquid Mixture
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
HS Code: 2921420090 · 2921420090

Safety & regulation

Safety data

hs_code: 2921420090
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405