CAS 15733-83-2 4-Methoxy-2-quinolinecarboxylic acid (HCID 594596)

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Basic information

CAS: 15733-83-2
Standard SMILES: COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol
Monoisotopic mass: 203.05824315

Names & identifiers

Preferred name: 4-Methoxy-2-quinolinecarboxylic acid
IUPAC: 4-methoxyquinoline-2-carboxylic acid
English name: 4-METHOXY-2-QUINOLINECARBOXYLIC ACID
Molecular formula: C11H9NO3
Molecular weight: 203.19

Names & synonyms

15733-83-24-Methoxy-2-quinolinecarboxylic acidRefChem:524557626-658-44-methoxyquinoline-2-carboxylic acid2-Quinolinecarboxylic acid, 4-methoxy-MFCD00012336Oprea1_599887SMR000037045CHEMBL51773MLS0000807664-methoxyquinoline-2-carboxylicacid

Show more names

SKL593TIMTEC-BB SBB000418LABOTEST-BB LT004520624-Methoxyquinoline-2-carboxylicaci4-Methoxy-2-quinolinecarboxylic acid 95%4-METHOXY-2-QUINOLINECARBOXYLIC ACID, 97+%4-METHOXY-2-QUINOLINECARBOXYLIC ACID, 95 %

4-Methoxy-quinoline-2-carboxylic acidSB714834-Methoxy-2-quinolinecarboxylic acid, 95%CS-00638172-carboxy-4-4-Methoxyquinaldic acid4-METHOXY-2-QUINOLINECARBOXYLICACID2-carboxy-4-methoxyquinoline

Database identifiers

CAS: 15733-83-2
PubChem CID: 594596
DTXSID: DTXSID20344130
ChEMBL: CHEMBL51773
EC Number: 626-658-4
Nikkaji: J307.672E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 197 °C · 197 °C (dec.)(lit.)
Boiling point: 349.5 · 349.5±27.0 °C(Predicted)
Density: 1.325 · 1.325±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.08 · 1.08±0.30(Predicted)
Appearance: White to light brown Solid
InChI: 1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
SMILES: COc1cc(nc2ccccc12)C(O)=O
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-P264-P271-P280-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications

Chemistry & industry

Applications

Uses4-Methoxy-2-quinolinecarboxylic acid was used in preparation of novel oxorhenium(V) complexes incorporating quinoline and isoquinoline carboxylic acid derivatives and 2,3-diaminopyridinium 4-methoxyquinoline-2-carboxylate.

General DescriptionThe redox chemistry of the ligand 4-methoxy-2-quinolinecarboxylic acid, its monoanion and its complexes with manganese(II) and manganese(III) was studied.