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5H-[1]Benzopyrano[2,3-b]pyridine-7-aceticacid, a-methyl- (52549-17-4)

Identification
Name:5H-[1]Benzopyrano[2,3-b]pyridine-7-aceticacid, a-methyl-
Synonyms:(RS)-Pranoprofen;2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic acid;Niflan;Oftalar;dl-Pranoprofen;a-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-ylaceticacid;
CAS:52549-17-4
Molecular Formula: C15H13NO3
Molecular Weight: 255.27
InChI: InChI=1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
Molecular Structure: (C15H13NO3) (RS)-Pranoprofen;2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic acid;Niflan;Oftalar;dl-Pranoprof...
Properties
Flash Point: 465.7 °C at 760 mmHg
Boiling Point: 465.7 °C at 760 mmHg
Density:1.308 g/cm3
Refractive index:1.628
Specification:

The IUPAC name of Pranoprofen is 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid. With the CAS registry number 52549-17-4, it is also named as alpha-Methyl-5H-(1)-benzopyrano(2,3-b)pyridine-7-acetic acid. The product's classification codes are Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-inflammatory agents, non-steroidal; Antirheumatic Agents; Drug / Therapeutic Agent; Gout suppressants; Peripheral Nervous System Agents; Reproductive Effect; Sensory System Agents. Besides, this chemical is a non-steroidal anti-inflammatory drug which can be used in ophthalmology.

The other characteristics of Pranoprofen can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.5; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.42 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 69.24 cm3; (15)Molar Volume: 195 cm3; (16)Polarizability: 27.44×10-24cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.308 g/cm3; (19)Flash Point: 235.5 °C; (20)Enthalpy of Vaporization: 76.64 kJ/mol; (21)Boiling Point: 465.7 °C at 760 mmHg; (22)Vapour Pressure: 1.79E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C(c3cc2c(Oc1ncccc1C2)cc3)C
(2)InChI:InChI=1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
(3)InChIKey:TVQZAMVBTVNYLA-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
(5)Std. InChIKey:TVQZAMVBTVNYLA-UHFFFAOYSA-N

The toxicity data is as follows:
 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 354mg/kg (354mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 7, Pg. 211, 1976.
mouse LD50 oral 447mg/kg (447mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 7, Pg. 211, 1976.
mouse LD50 subcutaneous 503mg/kg (503mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 1204, 1981.
rat LD50 intraperitoneal 51200ug/kg (51.2mg/kg)   Drugs in Japan Vol. 6, Pg. APP-18, 1982.
rat LD50 oral 59500ug/kg (59.5mg/kg)   Drugs in Japan Vol. 6, Pg. APP-18, 1982.
rat LD50 subcutaneous 51500ug/kg (51.5mg/kg)   Drugs in Japan Vol. 6, Pg. APP-18, 1982.

Flash Point: 465.7 °C at 760 mmHg
Safety Data
 

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