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Name |
2-Pyridinecarboxaldehyde,O-(3-methylbutyl)oxime |
EINECS | N/A |
CAS No. | 6267-20-5 | Density | 0.984 g/cm3 |
PSA | 34.48000 | LogP | 2.47820 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H16N2O | Boiling Point | 281.673 °C at 760 mmHg |
Molecular Weight | 192.261 | Flash Point | 124.151 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Picolinaldehyde,O-isopentyloxime (7CI);NSC 37935;N-(3-Methylbutoxy)-1-pyridin-2-ylmethanimine; |
The 2-Pyridinecarboxaldehyde,O-(3-methylbutyl)oxime, with the CAS registry number 6267-20-5, is also known as Picolinaldehyde,O-isopentyloxime (7CI). This chemical's molecular formula is C11H16N2O and molecular weight is 192.26. What's more, its IUPAC name is N-(3-methylbutoxy)-1-pyridin-2-ylmethanimine. Its classification code is Drug / Therapeutic Agent.
Physical properties of 2-Pyridinecarboxaldehyde,O-(3-methylbutyl)oxime are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 108; (6)ACD/BCF (pH 7.4): 108; (7)ACD/KOC (pH 5.5): 989; (8)ACD/KOC (pH 7.4): 995; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.48 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 57.817 cm3; (15)Molar Volume: 195.313 cm3; (16)Polarizability: 22.92×10-24cm3; (17)Surface Tension: 32.94 dyne/cm; (18)Density: 0.984 g/cm3; (19)Flash Point: 124.151 °C; (20)Enthalpy of Vaporization: 49.958 kJ/mol; (21)Boiling Point: 281.673 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCON=CC1=CC=CC=N1
(2)Isomeric SMILES: CC(C)CCO/N=C/C1=CC=CC=N1
(3)InChI: InChI=1S/C11H16N2O/c1-10(2)6-8-14-13-9-11-5-3-4-7-12-11/h3-5,7,9-10H,6,8H2,1-2H3/b13-9+
(4)InChIKey: MZJMRIJVYKXBNB-UKTHLTGXSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Journal of Heterocyclic Chemistry. Vol. 16, Pg. 1459, 1979. |