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50454-68-7

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Basic Information
CAS No.: 50454-68-7
Name: Tolnidamine
Molecular Structure:
Molecular Structure of 50454-68-7 (Tolnidamine)
Formula: C16H13ClN2O2
Molecular Weight: 300.76
Synonyms: Tolnidamine;1b,Indazole;AF 1923;Tolnidamide;
Density: 1.34g/cm3
Melting Point: 220°C (rough estimate)
Boiling Point: 528.8°C at 760 mmHg
Flash Point: 273.6°C
Safety: Moderately toxic by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl− and NOx.
PSA: 55.12000
LogP: 3.74460
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Chemistry

Product Name: Tolnidamine (CAS NO.50454-68-7)


Molecular Formula: C16H13ClN2O2
Molecular Weight: 300.76g/mol
Mol File: 50454-68-7.mol
Boiling point: 528.8 °C at 760 mmHg
Flash Point: 273.6 °C
Density: 1.34 g/cm3
Surface Tension: 50.2 dyne/cm
Enthalpy of Vaporization: 84.6 kJ/mol
Vapour Pressure: 5.19E-12 mmHg at 25°C
XLogP3-AA: 4
H-Bond Donor: 1
H-Bond Acceptor: 3
Structure Descriptors of Tolnidamine (CAS NO.50454-68-7):
  IUPAC Name: 1-[(4-chloro-2-methylphenyl)methyl]indazole-3-carboxylic acid
  Canonical SMILES: CC1=C(C=CC(=C1)Cl)CN2C3=CC=CC=C3C(=N2)C(=O)O
  InChI: InChI=1S/C16H13ClN2O2/c1-10-8-12(17)7-6-11(10)9-19-14-5-3-2-4-13(14)15(18-19)16(20)21/h2-8H,9H2,1H3,(H,20,21) 
  InChIKey: IWKDFIXLGQOEKD-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 575mg/kg (575mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Chemotherapy Vol. 27(Suppl,
mouse LD50 oral 1250mg/kg (1250mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Chemotherapy Vol. 27(Suppl,
rat LD50 intraperitoneal 1120mg/kg (1120mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Chemotherapy Vol. 27(Suppl,
rat LD50 oral 4gm/kg (4000mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Chemotherapy Vol. 27(Suppl,

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl− and NOx.

Specification

 Tolnidamine ,its CAS NO. is 50454-68-7,the synonyms is 1-((2-Methyl-4-chlorophenyl)methyl)-indazole-3-carboxylic acid ; 1-((4-Chloro-2-methylphenyl)methyl)-1H-indazole-3-carboxylic acid ; 1-(4-Chloro-2-methylbenzyl)-1H-indazole-3-carboxylic acid ; 1H-Indazole-3-carboxylic acid, 1-((2-methyl-4-chlorophenyl)methyl)- ; 1b, Indazole ; 5-25-04-00250 (Beilstein Handbook Reference) ; AF 1923 ; BRN 0893287 ; NSC 283448 ; Tolnidaminum ; UNII-Z5M7SC6D5P .