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| CAS No.: | 23249-97-0 |
|---|---|
| Name: | 2-BENZIMIDAZOLEPROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C10H10N2O2 |
| Molecular Weight: | 196.674 |
| Synonyms: | 2-Benzimidazolepropionicacid (6CI,7CI,8CI);(2-Benzimidazolyl)propionic acid;2-(1H-Benzimidazole)propanoic acid;2-(2-Carboxyethyl)benzimidazole;3-(1H-Benzimidazol-2-yl)propanoic acid;3-(1H-Benzimidazol-2-yl)propionic acid;3-(2-Benzimidazolyl)propionic acid;AL 1241;Estimulocel;NSC 35790;Procodazol;1H-Benzimidazole-2-propanoic acid;Propazol;Procodazole [INN]; |
| EINECS: | 230-217-8 |
| Density: | 1.367 g/cm3 |
| Melting Point: | 229-231 °C (dec.)(lit.) |
| Boiling Point: | 497.9 °C at 760 mmHg |
| Flash Point: | 254.9 °C |
| Appearance: | white to tan powder, crystals or crystalline. powder and/or chunks |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 65.98000 |
| LogP: | 1.58010 |
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Specification
The Procodazole, with the CAS registry number 23249-97-0, is also known as 3-(2-Benzimidazolyl)propionic acid. It belongs to the product categories of Benzimidazole; Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. This chemical's molecular formula is C10H10N2O2 and molecular weight is 190.2. What's more, its systematic name is 3-(1H-benzimidazol-2-yl)propanoic acid. Its classification code is Drug / Therapeutic Agent.
Physical properties of Procodazole are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 52.36 cm3; (15)Molar Volume: 139 cm3; (16)Polarizability: 20.75×10-24cm3; (17)Surface Tension: 70.5 dyne/cm; (18)Density: 1.367 g/cm3; (19)Flash Point: 254.9 °C; (20)Enthalpy of Vaporization: 80.67 kJ/mol; (21)Boiling Point: 497.9 °C at 760 mmHg; (22)Vapour Pressure: 9.84E-11 mmHg at 25°C.
Preparation of Procodazole: this chemical can be prepared by benzene-1,2-diamine and succinic acid by heating. This reaction will need reagent 4M HCl with the reaction time of 5 hours. The yield is about 76.8%.
Uses of Procodazole: it can be used to produce 3-(1H-benzimidazol-2-yl)-propionic acid ethyl ester. It will need reagent HCl with the reaction time of 3 hours. The yield is about 80.4%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)CCC(=O)O
(2)InChI: InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
(3)InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 390mg/kg (390mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977. | |
| mouse | LD50 | oral | 1100mg/kg (1100mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977. | |
| mouse | LD50 | subcutaneous | 1800mg/kg (1800mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977. | |
| rat | LD50 | intraperitoneal | 180mg/kg (180mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977. | |
| rat | LD50 | oral | 1700mg/kg (1700mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977. | |
| rat | LD50 | subcutaneous | 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 2, Pg. 191, 1977 |