Dimethyl-2-aminoterephthalat

Dimethyl aminoterephthalate

HCID 79336CAS 5372-81-6

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(C(=O)OC)c(N)c1
InChIKey: DSSKDXUDARIMTR-UHFFFAOYSA-N
Summenformel: C10H11NO4
Durchschnittliche Molmasse: 209,2 g/mol
Monoisotopische Masse: 209,06880783

Namen und Bezeichner

Bevorzugter Name: Dimethyl aminoterephthalate
IUPAC: dimethyl 2-aminobenzene-1,4-dicarboxylate
Lokaler Name: Dimethyl-2-aminoterephthalat
Englischer Name: Dimethyl aminoterephthalate
Summenformel: C10H11NO4
Molmasse: 209.2

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 78,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 254

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-130 °C (lit.)
Siedepunkt: 348.55 °C · 348.55°C (rough estimate)
Dichte: 0.53 g/cm3 · 0.53 g/cm3 (23℃)
Dampfdruck: 0.007 Pa · 0.007Pa at 20℃
Brechungsindex: 1.54 · 1.5400 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 0.04 g/l · 0.04g/l insoluble
pka: 1.26 · 1.26±0.10(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: Beige or yellow to light green to brownish
PH: 6.9 · 6.9 (10g/l, H2O, 20℃)
Wasserlöslichkeit: Insoluble in water.
BRN: 2808505 · 2808505
Stabilität: Stable under recommended storage conditions., Stable Under Recommended Storage C
InChI: 1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3
InChIKey: DSSKDXUDARIMTR-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(c(N)c1)C(=O)OC
LogP: 2.32 at · 2.32 at 23℃ and pH7
CAS Datenbank: 5372 · 5372-81-6(CAS DataBase Reference)
NIST chemische Informationen: Aminoterephthalic acid, dimethyl ester(5372-81-6)
EPA chemische Informationen: 2 · Dimethyl 2-aminoterephthalate (5372-81-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29224995
RTECS-Nr.: CZ4340000
risk_code: 36/37/38
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-22-36/37
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Aquatic Chronic 2

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

VerwendenDimethyl 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.