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lonidamine

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Name

lonidamine

EINECS 256-510-0
CAS No. 50264-69-2 Density 1.47 g/cm3
PSA 55.12000 LogP 4.08960
Solubility soluble in methanol or acetic acid Melting Point 207-209 °C
Formula C15H10Cl2N2O2 Boiling Point 537.9 °C at 760 mmHg
Molecular Weight 321.163 Flash Point 280.6 °C
Transport Information N/A Appearance white to light yellow crystal
Safety 53-22-36/37/39-45 Risk Codes 60-22-40
Molecular Structure Molecular Structure of 50264-69-2 (Lonidamine) Hazard Symbols ToxicT
Synonyms

1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylicacid;AF 1890;DICA;Diclondazolic acid;

Article Data 11

lonidamine Specification

The CAS register number of lonidamine is 50264-69-2. It also can be called as Diclondazolic acid and the IUPAC name about this chemical is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid. The molecular formula about this chemical is C15H10Cl2N2O2 and the molecular weight is 321.16. Classification code about this chemical are Anti-Infective Agents, Antineoplastic agents, Antiparasitic Agents, Antiprotozoal Agents, Antispermatogenic agents, Contraceptive Agents, Contraceptive Agents, Male, Drug / Therapeutic Agent, Mutation data, Noxae, Radiation-sensitizing agents, Reproductive Control Agents, Reproductive Effect and Trypanocidal agents. This chemical is narrow-spectrum anti-tumor and it can be used for a variety of tumors, such as breast cancer, prostate cancer, lung cancer and brain tumors and so on. Another is also a spermicidal drug. This chemical has been used in the treatment of brain tumours in combination with radiotherapy and temozolomide. Results showed that a combination of temozolomide and lonidamine at clinically achievable, low plasma concentrations, could inhibit tumour growth, and lonidamine could reduce the dose of temozolomide required for radiosensitization of brain tumours.

Physical properties about lonidamine are: (1)ACD/LogP: 4.52; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 1.44; (4)ACD/BCF (pH 5.5): 17.16; (5)ACD/BCF (pH 7.4): 1.33; (6)ACD/KOC (pH 5.5): 73.47; (7)ACD/KOC (pH 7.4): 5.7; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 44.12Å2; (12)Index of Refraction: 1.678; (13)Molar Refractivity: 81.94 cm3; (14)Molar Volume: 217.2 cm3; (15)Polarizability: 32.48x10-24cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Enthalpy of Vaporization: 85.78 kJ/mol; (18)Boiling Point: 537.9 °C at 760 mmHg; (19)Vapour Pressure: 2.11E-12 mmHg at 25°C.

Isatin reacts with Sodium hydroxide can produce Compound (I), in the Sulfuric acid solution, this cehmical can produce Compound (II), after filtration can get Indazole-3-carboxylic acid (Ⅲ), and it can react with 2,4-dichloro-benzyl chloride to produce lonidamine.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed, it is limited evidence of a carcinogenic effect and it may impair fertility. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also need do not breathe dust and avoid exposure - obtain special instructions before use. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(c(Cl)c1)Cn3nc(c2ccccc23)C(=O)O
(2)InChI: InChI=1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
(3)InChIKey: WDRYRZXSPDWGEB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
(5)Std. InChIKey: WDRYRZXSPDWGEB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 435mg/kg (435mg/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 900mg/kg (900mg/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 525mg/kg (525mg/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 1700mg/kg (1700mg/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,

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