Methyl 3-isoquinolinecarboxylate

HCID 725374CAS 27104-73-0

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Grundinformationen

Standard-SMILES: COC(=O)c1cc2ccccc2cn1
InChIKey: ZBCGBIZQNMVMPC-UHFFFAOYSA-N
Summenformel: C11H9NO2
Durchschnittliche Molmasse: 187,19 g/mol
Monoisotopische Masse: 187,06332853

Überblick

Methyl isoquinoline-3-carboxylate is a member of isoquinolines.

Namen und Bezeichner

Bevorzugter Name: Methyl 3-isoquinolinecarboxylate
IUPAC: methyl isoquinoline-3-carboxylate
Englischer Name: Methyl 3-isoquinolinecarboxylate
Summenformel: C11H9NO2
Molmasse: 187.19

Namen und Synonyme

methyl isoquinoline-3-carboxylate27104-73-0Methyl 3-isoquinolinecarboxylate3-Isoquinolinecarboxylic acid, methyl esterEQT2546QNRCHEMBL-416152DTXSID10352385RefChem:815536DTXCID30303450626-565-9Isoquinoline-3-carboxylic acid methyl esterMFCD00075138

Weitere Namen anzeigen

3-(Methoxycarbonyl)isoquinolineMethyl 3-isoquinolinecarboxylate,98%Methylisoquinoline-3-carboxylate,98%3-Isoquinolinecarboxylicacidmethylester3-Isoquinolinecarboxylic acid, methyl ester ,98%Methyl 3-isoquinolinecarboxylate ISO 9001：2015 REACH

UNII-EQT2546QNR3-Isoquinolinecarboxylic acid methyl esterMaybridge1_001945SCHEMBL214090CHEMBL416152orb3031322SCHEMBL5659107SCHEMBL29840564

Datenbank-Bezeichner

CAS: 27104-73-0
PubChem CID: 725374
DTXSID: DTXSID10352385
ChEMBL: CHEMBL416152
ChEBI: CHEBI:183729
UNII: EQT2546QNR
EC Number: 626-565-9
Nikkaji: J1.192.406I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-88 °C (lit.)
Siedepunkt: 321.94 °C · 321.94°C (rough estimate)
Dichte: 1.1963 · 1.1963 (rough estimate)
Brechungsindex: 1.49 · 1.4900 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 2.58 · 2.58±0.30(Predicted)
BRN: 473630 · 473630
InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKey: ZBCGBIZQNMVMPC-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C=C(C(OC)=O)N=1
CAS Datenbank: 27104 · 27104-73-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.