2-BENZIMIDAZOLEPROPIONIC ACID

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