Name: CAMBENDAZOL
SKU: 26097-80-3

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Basic Information

Molecular Structure:
CAS No.:	26097-80-3
Name:	CAMBENDAZOL
Article Data:	5

Formula:	C₁₄H₁₄N₄O₂S
Molecular Weight:	302.357
Synonyms:	5-Benzimidazolecarbamicacid, 2-(4-thiazolyl)-, isopropyl ester (8CI);Carbamic acid,[2-(4-thiazolyl)-1H-benzimidazol-5-yl]-, 1-methylethyl ester (9CI);2-(4-Thiazolyl)-5-isopropoxycarbonylaminobenzimidazole;Isopropyl 2-(4-thiazolyl)-5-benzimidazolecarbamate;NSC377071;Novazole;MK 905;Noviben;Bonlam;
EINECS:	247-459-5
Density:	1.4 g/cm³
Melting Point:	212-214℃ (ethyl acetate hexane )
Hazard Symbols:	Xn
Risk Codes:	63
Safety:	36/37
PSA:	108.14000
LogP:	3.71630

Synthetic route

: 3364-80-5
1,3-thiazole-4-carbaldehyde

: 35198-67-5
3,4-diaminophenylcarbamic acid isopropyl ester

: 26097-80-3
cambendazol

Conditions

Conditions	Yield
With sulfur In xylene for 8h; Heating;	1.1 g

: 5307-14-2
2-nitro-1,4-phenylenediamine

: 26097-80-3
cambendazol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 12 g / dimethylaniline / acetonitrile / 3 h / Ambient temperature 2: 6.5 g / H2, HCl / 10percent Pd-C / methanol; propan-2-ol / 760 Torr / Ambient temperature 3: 1.1 g / sulphur / xylene / 8 h / Heating View Scheme

: 30713-39-4
4-isopropoxycarbonylamino-2-nitroaniline

: 26097-80-3
cambendazol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 6.5 g / H2, HCl / 10percent Pd-C / methanol; propan-2-ol / 760 Torr / Ambient temperature 2: 1.1 g / sulphur / xylene / 8 h / Heating View Scheme

: 25893-06-5
5-aminothiabendazole

: 108-23-6
isopropyl chloroformate

: 26097-80-3
cambendazol

Conditions

Conditions	Yield
In pyridine; methanol; benzene

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Specification

The Cambendazole with CAS registry number of 26097-80-3 is also known as Carbamic acid,N-[2-(4-thiazolyl)-1H-benzimidazol-6-yl]-, 1-methylethyl ester. The IUPAC name is Propan-2-yl N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]carbamate. It belongs to classification codes of Anthelmintic; Anthelmintics; Anti-Infective Agents; Antinematodal agents; Antiparasitic Agents; Mutation Data. Its EINECS registry number is 247-459-5. In addition, the formula is C₁₄H₁₄N₄O₂S and the molecular weight is 302.35.

Physical properties about Cambendazole are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 92.31; (6)ACD/BCF (pH 7.4): 94.01; (7)ACD/KOC (pH 5.5): 883.15; (8)ACD/KOC (pH 7.4): 899.41; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.694; (13)Molar Refractivity: 82.92 cm³; (14)Molar Volume: 215.9 cm³; (15)Surface Tension: 66.1 dyne/cm; (16)Density: 1.4 g/cm³.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC(C)C)Nc3cc2c(nc(c1ncsc1)n2)cc3
2. InChI: InChI=1/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)
3. InChIKey: QZWHWHNCPFEXLL-UHFFFAOYAY
4. Std. InChI: InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)
5. Std. InChIKey: QZWHWHNCPFEXLL-UHFFFAOYSA-N