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Name |
Pasiniazid |
EINECS | 218-183-2 |
CAS No. | 2066-89-9 | Density | N/A |
PSA | 151.56000 | LogP | 2.03010 |
Solubility | N/A | Melting Point |
142-144° |
Formula | C7H7NO3.C6H7N3O | Boiling Point | 380.8 °C at 760 mmHg |
Molecular Weight | 290.279 | Flash Point | 184.1 °C |
Transport Information | N/A | Appearance | COA |
Safety | 26-36/37 | Risk Codes | 22-36/37/38 |
Molecular Structure | Hazard Symbols | Xi, Xn | |
Synonyms |
Pasiniazide;Isoniazid & p-Aminosalicylic acid;Pasiniazid [DCF:INN];Pasiniazidum [INN-Latin];Pasiniazide [INN-French];4-amino-2-hydroxy-benzoic acid; pyridine-4-carbohydrazide;Pasiniazida [INN-Spanish];Isoniazid 4-aminosalicylate;4-Pyridinecarboxylic acid,hydrazides,hydrazide,mono(4-amino-2-hydroxybenzoate);Isonicotinic acid hydrazide compound with 4-amino-salicylic acid; |
Article Data | 3 |
The Pasiniazid, with the CAS registry number 2066-89-9 and EINECS registry number 218-183-2, has the systematic name of 4-amino-2-hydroxybenzoic acid - pyridine-4-carbohydrazide (1:1). And the molecular formula of the chemical is C7H7NO3.C6H7N3O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 184.1 °C; (14)Enthalpy of Vaporization: 66.34 kJ/mol; (15)Boiling Point: 380.8 °C at 760 mmHg; (16)Vapour Pressure: 1.78E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NN)c1ccncc1.O=C(O)c1ccc(N)cc1O
(2)InChI: InChI=1/C7H7NO3.C6H7N3O/c8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10)
(3)InChIKey: RKPHTRVPGYGVQD-UHFFFAOYAC