CAS 38896-30-9 Methyl quinoline-6-carboxylate (HCID 736812)

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Basic information

CAS: 38896-30-9
Standard SMILES: COC(=O)c1ccc2ncccc2c1
InChIKey: XSRWQTDEIOHXSL-UHFFFAOYSA-N
Molecular formula: C11H9NO2
Average molar mass: 187.19 g/mol
Monoisotopic mass: 187.06332853

Names & identifiers

Preferred name: Methyl quinoline-6-carboxylate
IUPAC: methyl quinoline-6-carboxylate
English name: Methyl quinoline-6-carboxylate
Molecular formula: C11H9NO2
Molecular weight: 187.19

Names & synonyms

methyl quinoline-6-carboxylate38896-30-9methyl 6-quinolinecarboxylateDTXSID40353108XSRWQTDEIOHXSL-UHFFFAOYSA-RefChem:818069DTXCID00304171609-595-7InChI=1/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H36-Quinolinecarboxylic acid, methyl ester6-Quinolinecarboxylic Acid Methyl EsterMFCD00956766

Show more names

Methyl6-Quinolinecarboxylate>METHYL QUINOLINE-6-CARBOOXYLATEMethyl quinoline-6-carboxylate 97%Methyl 6-Quinolinecarboxylatel Ester1-(1H-1,3-BENZODIAZOL-2-YL)-1H-PYRAZOL-8-AMINEMETHYL QUINOLINE-6-CARBOXYLATE ISO 9001：2015 REACH

SCHEMBL265015MLS000084874CCG-42627AKOS005171599CS-W002712SMR000019220SR-01000403901-1Quinoline-6-carboxylic acid methyl ester

Database identifiers

CAS: 38896-30-9
PubChem CID: 736812
DTXSID: DTXSID40353108
ChEMBL: CHEMBL1596204
EC Number: 609-595-7
Nikkaji: J1.828.731E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 315.1 · 315.1±15.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.06 · 4.06±0.10(Predicted)
color: White to Light yellow to Dark green
InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3
InChIKey: XSRWQTDEIOHXSL-UHFFFAOYSA-N
SMILES: N1C2C(=CC(C(OC)=O)=CC=2)C=CC=1
CAS DataBase Reference: 38896 · 38896-30-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.