Basic information
- Standard SMILES
O=C(O)c1cc(-c2ccccc2)nc2ccccc12- InChIKey
YTRMTPPVNRALON-UHFFFAOYSA-N- Molecular formula
- C16H11NO2
- Average molar mass
- 249.26 g/mol
- Monoisotopic mass
- 249.07897859
Names & identifiers
- Preferred name
- Cinchophen
- IUPAC
- 2-phenylquinoline-4-carboxylic acid
- English name
- CINCHOPHEN
- Molecular formula
- C16H11NO2
- Molecular weight
- 249.26
Names & synonyms
Show more names
Database identifiers
- CAS
132-60-5- PubChem CID
- 8593
- DTXSID
DTXSID0040705- ChEMBL
CHEMBL348000- ChEBI
CHEBI:114195- UNII
- 39Y533Z02M
- EC Number
- 205-067-1
- Nikkaji
- J5.573E
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Experimental & physicochemical properties
Color/Form
NEEDLES FROM METHANOL OR DILUTED ALCOHOL
WHITE OR YELLOWISH CRYSTALS OR POWDER
SMALL, WHITE, NEEDLE-LIKE CRYSTALS
Solubility
RAPIDLY LOSES WATER OF CRYSTALLIZATION ON EXPOSURE TO AIR; SOL IN WATER, ALC; PRACTICALLY INSOL IN ETHER /LITHIUM SALT OCTAHYDRATE/
SOLUBLE IN HOT ALCOHOL, ALKALI; SLIGHTLY SOL IN HOT ACETONE, HOT BENZENE; INSOLUBLE IN PETROLEUM ETHER, WATER
1 G DISSOLVES IN ABOUT: 400 ML CHLOROFORM, 100 ML ETHER, 120 ML ALCOHOL
Refractive Index
INDEX OF REFRACTION IN ORTHORHOMBIC SYSTEM: 1.545 (ALPHA), 1.575 (BETA), EXCEEDS 1.734 (GAMMA); INDEX OF REFRACTION IN TRICLINIC SYSTEM: 1.545 (ALPHA), 1.590 (BETA), 1.630 (GAMMA); INDEX OF REFRACTION IN TRICLINIC SYSTEM: 1.545 (ALPHA), 1.590 (BETA), 1.630 (GAMMA)
Collision Cross Section
156.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0040705];161.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0040705];156.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0040705];170.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0040705]
165.67 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];165.35 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];153.79 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];146.44 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
154.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Other Experimental Properties
OPTIC SIGN: +; ELONGATION: +; AXIAL ANGLE: 2V= 45 DEG /ORTHORHOMBIC SYSTEM/
OPTIC SIGN: -; AXIAL ANGLE: LARGE /TRICLINIC SYSTEM/
YELLOW CRYSTALLINE POWDER; SLIGHTLY BITTER, ASTRINGENT TASTE; MP: 223 °C; PRACTICALLY INSOL IN WATER; SLIGHTLY SOL IN ALCOHOL; SOL IN CHLOROFORM, ETHER /HYDROCHLORIDE/
Physicochemical properties
- Melting point
- 214 · 214-215 °C (lit.)
- Boiling point
- 392.37 °C · 392.37°C (rough estimate)
- Density
- 1.1426 · 1.1426 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 1 g · alcohol: soluble1g in 120ml(lit.)
- pka
- 0.96 · 0.96±0.10(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- Insoluble in water
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,2288
- BRN
- 192803 · 192803
- InChI
- 1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
- InChIKey
- YTRMTPPVNRALON-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(nc2ccccc12)-c3ccccc3
- FDA UNII
- 39 Y533Z02M · 39Y533Z02M
- ATC code
- 4 AC02 · M04AC02
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310a-P321-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36/37/39-26
- RIDADR
- 3249 · 3249
- WGK Germany
- 3 · 3
- RTECS
- 4025000 · GD4025000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29334990 · 29334990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazardous Substances Data
- 132 · 132-60-5(Hazardous Substances Data)
- Toxicity
- 50 oral · LD50 oral in dog: 1250mg/kg
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.;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
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Cinchophen
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Non-Human Toxicity Excerpts
DOSES OF 1 G/KG BY MOUTH ARE LETHAL TO RABBITS... LETHAL DOSE RANGE OF CINCHOPHEN FOR FROGS, MICE, RATS & GUINEA PIGS BY VARIETY OF ROUTES LIES BETWEEN 0.5 & 1.0 G/KG. DEATH APPEARS TO RESULT FROM RESPIRATORY PARALYSIS.
INDUCTION OF UDP-GLUCURONYL TRANSFERASE ACTIVITY IN RAT EXTRAHEPATIC TISSUES HAS BEEN REPORTED FOLLOWING CINCHOPHEN...ADMIN...
CINCHOPHEN, 3-HYDROXYCINCHOPHEN, 6-HYDROXYCINCHOPHEN, 7-HYDROXYCINCHOPHEN, & 8-HYDROXYCINCHOPHEN INHIBITED RAT LIVER GLUTAMATE-PYRUVATE TRANSAMINASE MORE THAN GLUTAMATE-OXALACETATE TRANSAMINASE.
IV ADMIN OF CINCHOPHEN CAUSED ULCERATIVE ENTEROCOLITIS IN DOGS. ULCERS WERE CLOSELY ASSOCIATED WITH PEYER'S PATCHES. GRANULOMATA WERE OCCASIONALLY SEEN IN MUCOSA & ADJACENT MESENTERIC NODES ALSO.
For more Non-Human Toxicity Excerpts (Complete) data for CINCHOPHEN (6 total), please visit the HSDB record page.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GD4025000
- ridadr
- 3249
- hs_code
- 29334990
- Toxicity
- LD50 oral in dog: 1250mg/kg
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310a-P321-P405-P501a
- Hazardous Substances Data
- 132-60-5(Hazardous Substances Data)
Chemistry & industry
Pharmacology
ATC Code
M - Musculo-skeletal system;M04 - Antigout preparations;M04A - Antigout preparations;M04AC - Preparations with no effect on uric acid metabolism;M04AC02 - Cinchophen
QM - Musculo-skeletal system;QM04 - Antigout preparations;QM04A - Antigout preparations;QM04AC - Preparations with no effect on uric acid metabolism;QM04AC02 - Cinchophen
Metabolism/Metabolites
2% 2-O-OXYPHENYLQUINOLINE-4-CARBOXYLIC ACID WAS EXCRETED IN URINE FROM HUMANS AFTER DOSAGE WITH CINCHOPHEN. /FROM TABLE/
YIELDS 8-HYDROXY-2-PHENYLQUINOLINE-4-CARBOXYLIC ACID & 2-(P-HYDROXYPHENYL)QUINOLINE-4-CARBOXYLIC ACID IN DOG: HARTIALA, K, TERHO, T & HAKKINEN, I; BIOCHEM PHARMAC, 16, 843 (1967). /FROM TABLE/
Uses & manufacturing
Methods of Manufacturing
PREPARED BY HEATING PYRUVIC ACID WITH ANILINE & BENZALDEHYDE OR WITH BENZYLIDENE ANILINE IN ABSOLUTE ALCOHOL: DOEBNER, GIESEKE, ANN 242, 290 (1887). ALSO FROM ACETOPHENONE & ISATINIC ACID IN ALCOHOLIC KOH: PFITZINGER, J PRAKT CHEM 38, 582 (1882); 56, 293 (1897).
Applications
Usesanalgesic, antipyretic, antiinflammatory
UsesCinchophen and its derivatives can show antipyretic, analgesic, anti-oxidative, and anti-inflammatory properties.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Additional notes
DefinitionChEBI: 2-phenyl-4-quinolinecarboxylic acid is a member of quinolines.
Related reactions
Linked notes
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