Basic information
- CAS
13721-01-2- Standard SMILES
O=C(O)c1c[nH]c2ccccc2c1=O- InChIKey
ILNJBIQQAIIMEY-UHFFFAOYSA-N- Molecular formula
- C10H7NO3
- Average molar mass
- 189.17 g/mol
- Monoisotopic mass
- 189.04259308
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Quinolone-3-carboxylic acid
- IUPAC
- 4-oxo-1H-quinoline-3-carboxylic acid
- English name
- 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid
- Molecular formula
- C10H7NO3
- Molecular weight
- 189.17
Names & synonyms
4-oxo-1,4-dihydroquinoline-3-carboxylic acid13721-01-23-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-4-quinolone-3-carboxylic acidBLD4359KYC1,4-dihydro-4-oxo-3-quinolinecarboxylic acidDTXSID70956267EC 604-008-0RefChem:100468DTXCID4013842374-oxo-1,4-dihydroxy-quinoline-3-carboxylic acid604-008-0
Show more names
AURORA 177334-Oxo-1,4-dihydroquinoline Carboxylic Acid1,2-Dihydro-4-oxo-quinoline-3-carboxylic acid4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ISO 9001：2015 REACHTIMTEC-BB SBB000272VX770-INTERMEDIATESIvacaftor impurities11IvacaftorIntermediateBIvacaftor intermediate 02
4-Hydroxyquinoline-3-carboxylic acid34785-11-04-oxo-1H-quinoline-3-carboxylic acid4-Hydroxy-quinoline-3-carboxylic acid1,4-dihydro-4-oxoquinoline-3-carboxylic acid3-Quinolinecarboxylicacid, 4-hydroxy-4-Hydroxy-3-quinolinecarboxylic acidMFCD00498984
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 269 · 269-270℃
- Boiling point
- 358 ℃ · 358℃
- Density
- 1.429 · 1.429
- Flash point
- 171 ℃ · 171℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 0.8 · 0.80±0.20(Predicted)
- form
- Solid
- color
- Off-White to Light Yellow
- λmax
- 310 nm · 310nm(DMSO)(lit.)
- InChI
- InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
- InChIKey
- ILNJBIQQAIIMEY-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(=O)C(C(O)=O)=C1
- FDA UNII
- 4359 KYC · BLD4359KYC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 09-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16331
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2933.99.8290
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Oxo-1,4-dihydroquinoline Carboxylic Acid is a novel HIV-1 integrase strand transfer inhibitor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Related reactions
64 records
Compound notes
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