Grundinformationen
- Standard-SMILES
O=C(O)c1ccnc2ccccc12- InChIKey
VQMSRUREDGBWKT-UHFFFAOYSA-N- Summenformel
- C10H7NO2
- Durchschnittliche Molmasse
- 173,17 g/mol
- Monoisotopische Masse
- 173,04767847
Namen und Bezeichner
- Bevorzugter Name
- 4-Quinolinecarboxylic acid
- IUPAC
- quinoline-4-carboxylic acid
- Lokaler Name
- Chinolin-4-carbonsure
- Englischer Name
- QUINOLINE-4-CARBOXYLIC ACID
- Summenformel
- C10H7NO2
- Molmasse
- 173.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
486-74-8- PubChem CID
- 10243
- DTXSID
DTXSID20197567- ChEMBL
CHEMBL4435617- ChEBI
CHEBI:18311- UNII
- W6V42SQ9E8
- EC Number
- 207-640-1
- Nikkaji
- J6.015A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- 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
Collision Cross Section
133.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];134.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
133.5 Ų [M+H]+;134.6 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 254 · 254-255 °C (lit.)
- Siedepunkt
- 348.7 · 348.7±15.0 °C(Predicted)
- Dichte
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in DMSO
- Aggregatzustand
- powder to crystal
- pka
- 1.03 · 1.03±0.10(Predicted)
- Farbe
- White to Light yellow
- BRN
- 5224 · 5224
- InChI
- InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
- InChIKey
- VQMSRUREDGBWKT-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=CC=2)C(C(O)=O)=CC=1
- CAS Datenbank
- 486 · 486-74-8(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.9%): 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 47 reports by companies from 6 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.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29334900
- RTECS-Nr.
- GD3850000
- risk_code
- 36/37/38-36/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenQuinoline-4-carboxylic Acid for small therapeutic agent compounds.
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