Quinoline-3-carboxylic acid

HCID 80971CAS 6480-68-8

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Basic information

Standard SMILES: O=C(O)c1cnc2ccccc2c1
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
Molecular formula: C10H7NO2
Average molar mass: 173.17 g/mol
Monoisotopic mass: 173.04767846

Overview

quinoline-3-carboxylic acid has been reported in Portulaca oleracea with data available.

Names & identifiers

Preferred name: Quinoline-3-carboxylic acid
IUPAC: quinoline-3-carboxylic acid
English name: 3-Quinolinecarboxylic acid
Molecular formula: C10H7NO2
Molecular weight: 173.17

Names & synonyms

Quinoline-3-carboxylic acid3-Quinolinecarboxylic acidEINECS 229-337-3DTXSID90215101NSC 403263RefChem:178257DTXCID50137592229-337-3DJXNJVFEFSWHLY-UHFFFAOYSA-N6480-68-83-Quinoline carboxylic acidMFCD00006770

Show more names

AKOS BBS-000053333-Carboxyquinoline.RARECHEM AL BO 12563-Quinolinecarboxylic acid 98%3-Quinolinecarboxylic acid,98%3-Quinolinecarboxylic Acid >Quinoline-3-carboxylic acid 97%Quinoline-3-carboxylic acid ,98%

3-quinolylcarboxylic acidNSC-403263CHEMBL275098NSC403263DS-0491FS-2157SB67442AC-12219

Database identifiers

CAS: 6480-68-8
PubChem CID: 80971
DTXSID: DTXSID90215101
ChEMBL: CHEMBL275098
UNII: D98JB7TM7H
EC Number: 229-337-3
Nikkaji: J225.146I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 277 · 277-280 °C (lit.)
Boiling point: 303.81 °C · 303.81°C (rough estimate)
Density: 1.2427 · 1.2427 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder
pka: 2.2 · 2.20±0.30(Predicted)
color: White to slightly beige
BRN: 126542 · 126542
InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(C(O)=O)C=1
CAS DataBase Reference: 6480 · 6480-68-8(CAS DataBase Reference)
FDA UNII: 98 JB7TM7H · D98JB7TM7H
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36/38
Safety Statements: 22 · 22-24/25-37/39-26-37
WGK Germany: 3 · 3
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids

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)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.