Grundinformationen
- Standard-SMILES
O=C(O)c1ccc2ccccc2n1- InChIKey
LOAUVZALPPNFOQ-UHFFFAOYSA-N- Summenformel
- C10H7NO2
- Durchschnittliche Molmasse
- 173,17 g/mol
- Monoisotopische Masse
- 173,04767846
Überblick
Quinaldic acid is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate acid of a quinaldate.
Namen und Bezeichner
- Bevorzugter Name
- Quinaldic Acid
- IUPAC
- quinoline-2-carboxylic acid
- Lokaler Name
- Chinolin-2-carbonsure
- Englischer Name
- Quinaldic acid
- Summenformel
- C10H7NO2
- Molmasse
- 173.17
Namen und Synonyme
Quinoline-2-carboxylic acidQUINALDIC ACID93-10-72-Quinolinecarboxylic acidQuinaldinic acid2-CarboxyquinolineNSC-4882P90NWT719RCHEBI:18386DTXSID6059079RefChem:871916DTXCID7048829
Weitere Namen anzeigen
QNDQuinaldateQuinaldic acid, 99% 10GRQuinaldin acidine-2-carboxyLQuinadinic acid
202-218-32-Quinolinecarboxylate2-Quinolinylcarboxylic acidQuinolinecarboxylic acid1199266-78-82-Quinoline carboxylic acidMFCD00006752EINECS 202-218-3
Datenbank-Bezeichner
- CAS
93-10-7- PubChem CID
- 7124
- DTXSID
DTXSID6059079- ChEMBL
CHEMBL1160559- ChEBI
CHEBI:18386- UNII
- P90NWT719R
- EC Number
- 202-218-3
- Nikkaji
- J4.668J、J605.457I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 50,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 205
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Quinolines
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
Solubility14.0 mg/mL
Melting Point156 °C
Physical Description
Off-white or yellow powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
132 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
132.3 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 156 · 156-158 °C (lit.)
- Siedepunkt
- 247 · 247-250
- Dichte
- 1.2427 · 1.2427 (rough estimate)
- Brechungsindex
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 14 g/l · 14g/l
- Aggregatzustand
- Needle-Like Crystalline Powder
- pka
- 1.2 · 1.20±0.30(Predicted)
- Farbe
- Light brown
- PH
- 3 · 3.0-3.5 (10g/l, H2O, 20℃)
- Wasserlöslichkeit
- soluble
- Merck
- 14 · 14,8046
- BRN
- 126322 · 126322
- InChI
- 1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
- InChIKey
- LOAUVZALPPNFOQ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc2ccccc2n1
- CAS Datenbank
- 93 · 93-10-7(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Quinolinecarboxylic acid(93-10-7)
- EPA chemische Informationen
- 2 · 2-Quinolinecarboxylic acid (93-10-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Quinolinecarboxylic acid
Quinaldic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29334990
- RTECS-Nr.
- UZ9100000
- risk_code
- 36/37/38-23/24/25
- hazard_code
- Xi,T
- safety_code
- 26-36-37/39-45-36/37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
UsesForms insoluble salts with copper, zinc, and uranium--used in assays of these metals; [Merck Index]
General Manufacturing Information2-Quinolinecarboxylic acid: ACTIVE
Anwendungen
VerwendenFor the determination of copper, zinc and uranium with which it forms insoluble salts.
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Ergänzende Hinweise
DefinitionChEBI: A quinolinemonocarboxylic acid having the carboxy group at the 2-position.
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