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Basic information

  • Name:

  • Dibenzo[b,f]thiepin-2-aceticacid, 10,11-dihydro-a-methyl-10-oxo-

  • Superlist Name:
  • Zaltoprofen
  • CAS No.:

  • 74711-43-6

  • Formula:
  • C17H14O3S
  • Synonyms:
  • 2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionicacid;CN 100;CN 100 (antiphlogistic);Soleton;

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Supplier Location:
China (Mainland)(15)
Business Type:
Importer/Exporter(9)Lab/Research institutions(1)
Certificates:
ISO(0)Production License(0)

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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.

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