CAS No.74711-43-6,10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74711-43-6
Name:	10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic acid
Article Data:	11

Formula:	C₁₇H₁₄O₃S
Molecular Weight:	298.362
Synonyms:	2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionicacid;CN 100;CN 100 (antiphlogistic);Soleton;
EINECS:	277-973-5
Density:	1.329 g/cm³
Melting Point:	129-131 °C
Boiling Point:	500.5 °C at 760 mmHg
Flash Point:	256.5 °C
Appearance:	off-white to pale yellow crystalline solid
PSA:	79.67000
LogP:	3.76470

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Specification

The Zaltoprofen, with its CAS registry number 74711-43-6, has the IUPAC name of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid. And it has the systematic name of 10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid. As to its usage, it is usually applied as the drug or the therapeutic agent which has the reproductive effect.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 17.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 116.53; (8)ACD/KOC (pH 7.4): 1.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.67; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 82.44 cm³; (15)Molar Volume: 224.4 cm³; (16)Polarizability: 32.68×10^-24 cm³; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 256.5 °C; (20)Enthalpy of Vaporization: 81 kJ/mol; (21)Boiling Point: 500.5 °C at 760 mmHg; (22)Vapour Pressure: 7.72E-11 mmHg at 25°C; (23)Exact Mass: 298.066365; (24)MonoIsotopic Mass: 298.066365; (25)Topological Polar Surface Area: 79.7; (26)Heavy Atom Count: 21; (27)Complexity: 422.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
(2)InChI: InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-
16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
(3)InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	oral	> 1gm/kg (1000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: NAUSEA OR VOMITING	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 6026, 1990.
mouse	LD50	intraperitoneal	214mg/kg (214mg/kg)	GASTROINTESTINAL: ULCERATION OR BLEEDING FROM LARGE INTESTINE BLOOD: CHANGES IN SPLEEN SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.
mouse	LD50	oral	410mg/kg (410mg/kg)	LUNGS, THORAX, OR RESPIRATION: CYANOSIS SKIN AND APPENDAGES (SKIN): HAIR: OTHER BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.
mouse	LD50	subcutaneous	781mg/kg (781mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE GASTROINTESTINAL: NECROTIC GHANGES BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.
rat	LD50	intraperitoneal	217mg/kg (217mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.
rat	LD50	oral	425mg/kg (425mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.
rat	LD50	subcutaneous	427mg/kg (427mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER BLOOD: CHANGES IN SPLEEN	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 5979, 1990.