2,3-Quinolinedicarboxylic acid

HCID 69508CAS 643-38-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc2ccccc2nc1C(=O)O
InChIKey: YHUVMHKAHWKQBI-UHFFFAOYSA-N
Molecular formula: C11H7NO4
Average molar mass: 217.18 g/mol
Monoisotopic mass: 217.0375077

Names & identifiers

Preferred name: 2,3-Quinolinedicarboxylic acid
IUPAC: quinoline-2,3-dicarboxylic acid
English name: 2,3-Quinoline dicarboxylic acid
Molecular formula: C11H7NO4
Molecular weight: 217.18

Names & synonyms

2,3-Quinolinedicarboxylic acid643-38-9Quinoline-2,3-dicarboxylic acidAcridinic acid2,3-Quinoline dicarboxylic acid638FYR6T3NDTXSID9027281DTXCID907281NSC-26342J7.062IRefChem:81938981-502-5

Show more names

2,3-Quinoline dicarb2,3-Quinolinedicarboxylic1-acridinecarboxylic acidquinoline-2,3-dicarboxylicaci2,3-QUINOLINE DICARBOXYLIC ACI2,3-Quinoline dicarboxylic acid (QDC)

acridic acid2,3-Quinolinedecarboxylic acidUNII-638FYR6T3NMFCD00071756NSC 26342SCHEMBL70017Tox21_301230AKOS000295036

Database identifiers

CAS: 643-38-9
PubChem CID: 69508
DTXSID: DTXSID9027281
ChEMBL: CHEMBL3187018
UNII: 638FYR6T3N
EC Number: 981-502-5
Nikkaji: J7.062I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 87.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 304

Physicochemical properties

Melting point: 183 °C · 183 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
Boiling point: 423.7 · 423.7±40.0 °C(Predicted)
Density: 1.531 · 1.531±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 2.33 · 2.33±0.30(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)
InChIKey: YHUVMHKAHWKQBI-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(C(O)=O)C=1C(O)=O
CAS DataBase Reference: 643 · 643-38-9(CAS DataBase Reference)
FDA UNII: 638 FYR6T3N · 638FYR6T3N
EPA Substance Registry System: 2 · 2,3-Quinolinedicarboxylic acid (643-38-9)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
HS Code: 2933499090 · 2933499090
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)

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