Dimethyl aminoterephthalate

HCID 79336
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Basic information

CAS
5372-81-6
Standard SMILES
COC(=O)c1ccc(C(=O)OC)c(N)c1
InChIKey
DSSKDXUDARIMTR-UHFFFAOYSA-N
Molecular formula
C10H11NO4
Average molar mass
209.2 g/mol
Monoisotopic mass
209.06880783

Names & identifiers

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

Names & synonyms

Dimethyl aminoterephthalateDimethyl 2-aminoterephthalate5372-81-61,4-Benzenedicarboxylic acid, 2-amino-, dimethyl esterDimethyl 3-aminoterephthalatedimethyl 2-aminobenzene-1,4-dicarboxylateAminoterephthalic acid dimethyl esterTerephthalic acid, amino-, dimethyl esterNSC 205612-Aminoterephthalic acid, dimethyl ester3-Amino-4-methoxycarbonylbenzoic acid, methyl esterEINECS 226-364-2
Show more names
5-NITROISOPHTHALIC ACID DIMETHYL ESTERTIMTEC-BB SBB000481LABOTEST-BB LT00052809DIMETHYLNITROISOPHTHALATE-5Dithyl 2-AminoterephthalateDIMETHYL AMINOTEREOHTHALATEDimethyl-2-aminoterephthalat
NSC-2056191SF4E6I9WDTXSID50222251,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl esterEC 226-364-2DIMETHYL O-AMINOTEREPHTHALATEdimethyl 2-aminobenzene-1,4-dioateRefChem:588248

Database identifiers

CAS
5372-81-6
PubChem CID
79336
DTXSID
DTXSID5022225
ChEMBL
CHEMBL1336047
UNII
91SF4E6I9W
EC Number
226-364-2
Nikkaji
J217.932F

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
78.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
15

Physicochemical properties

Melting point
127 · 127-130 °C (lit.)
Boiling point
348.55 °C · 348.55°C (rough estimate)
Density
0.53 g/cm3 · 0.53 g/cm3 (23℃)
vapor pressure
0.007 Pa · 0.007Pa at 20℃
refractive index
1.54 · 1.5400 (estimate)
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.6% (1 of 174) of reports.

Warning

H315 (35.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 174 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10651

1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (35.1%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
CZ4340000
hs_code
29224995
risk_code
36/37/38

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester: ACTIVE

Applications

UsesDimethyl aminoterephthalate is used in the preparation of imidazotetrazinones as probes for the action of temozolomide. It is also used to prepare aminoquinazolines with neurokinin-2 receptor antagonist activity.

General DescriptionThe tricarbonylchromium complex of dimethyl aminoterephthalate was prepared and studied.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
格林斯柏生物科技（江苏）有限公司0523-87726088 13705266400 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

40 records
New reaction record

Compound notes

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