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CAS No.: | 5973-83-1 |
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Name: | 1-(3-PYRIDYL)ETHAN-1-ONE OXIME |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H8N2O |
Molecular Weight: | 136.153 |
Synonyms: | Ketone,methyl 3-pyridyl, oxime (7CI,8CI);3-Acetylpyridine oxime;NSC 72375;1-Pyridin-3-ylethanone oxime; |
Density: | 1.11 g/cm3 |
Melting Point: | 103 °C |
Boiling Point: | 277.1 °C at 760 mmHg |
Flash Point: | 121.4 °C |
Hazard Symbols: | Xn |
PSA: | 45.48000 |
LogP: | 1.27980 |
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The IUPAC name of 1-Pyridin-3-ylethanone oxime is (NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine. With the CAS registry number 5973-83-1, it is also named as 3-Acetylpyridine oxime. The product's category is Pharmacetical. In addition, its molecular formula is C7H8N2O and its molecular weight is 136.15.
The other characteristics of 1-Pyridin-3-ylethanone oxime can be summarized as: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.61; (6)ACD/BCF (pH 7.4): 1.65; (7)ACD/KOC (pH 5.5): 48.74; (8)ACD/KOC (pH 7.4): 49.76; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.48 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 39.02 cm3; (15)Molar Volume: 122.3 cm3; (16)Polarizability: 15.47×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 121.4 °C; (20)Melting Point: 103 °C; (21)Enthalpy of Vaporization: 54.47 kJ/mol; (22)Boiling Point: 277.1 °C at 760 mmHg; (23)Vapour Pressure: 0.00222 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O\N=C(\c1cccnc1)C
(2)InChI: InChI=1/C7H8N2O/c1-6(9-10)7-3-2-4-8-5-7/h2-5,10H,1H3/b9-6+
(3)InChIKey: MSRXORUOQNNOKN-RMKNXTFCBP
(4)Std. InChI: InChI=1S/C7H8N2O/c1-6(9-10)7-3-2-4-8-5-7/h2-5,10H,1H3/b9-6+
(5)Std. InChIKey: MSRXORUOQNNOKN-RMKNXTFCSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | parenteral | 1480mg/kg (1480mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955. |