4-Quinolinecarboxylic acid
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Basic information
- CAS
486-74-8- Standard SMILES
O=C(O)c1ccnc2ccccc12- InChIKey
VQMSRUREDGBWKT-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Overview
Quinoline-4-carboxylic acid is a quinolinemonocarboxylic acid. It is a conjugate acid of a quinoline-4-carboxylate.
Names & identifiers
- Preferred name
- 4-Quinolinecarboxylic acid
- IUPAC
- quinoline-4-carboxylic acid
- English name
- QUINOLINE-4-CARBOXYLIC ACID
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
Quinoline-4-carboxylic acid486-74-84-Quinolinecarboxylic acid4-CarboxyquinolineCINCHONINIC ACIDCinchonic acidW6V42SQ9E8NSC-13138CHEBI:18311DTXSID20197567RefChem:912804DTXCID80120058
Show more names
Quinoline-4-carboxylicAKOS BC-0749cinchoninicacidAKOS BBS-000053354-quinolinic acid
207-640-1USAF D-2MFCD00006782NSC 13138CinchoninsaureEINECS 207-640-1WLN: T66 BNJ EVQ4-quinolinecarboxylate
Database identifiers
- CAS
486-74-8- PubChem CID
- 10243
- DTXSID
DTXSID20197567- ChEMBL
CHEMBL4435617- ChEBI
CHEBI:18311- UNII
- W6V42SQ9E8
- EC Number
- 207-640-1
- Nikkaji
- J6.015A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quinolines
Physical DescriptionCream-colored to light brown powder; [Alfa Aesar MSDS]
Collision Cross Section
133.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
134.6 Ų [M-H]-
Physicochemical properties
- Melting point
- 254 · 254-255 °C (lit.)
- Boiling point
- 348.7 · 348.7±15.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- form
- powder to crystal
- pka
- 1.03 · 1.03±0.10(Predicted)
- color
- White to Light yellow
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryIntraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Quinoline.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GD3850000
- hs_code
- 29334900
- risk_code
- 36/37/38-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
UsesQuinoline-4-carboxylic Acid for small therapeutic agent compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
61 records
Compound notes
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