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[ CAS No. 57497-39-9 ] {[proInfo.proName]}

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Chemical Structure| 57497-39-9
Chemical Structure| 57497-39-9
Structure of 57497-39-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57497-39-9 ]

CAS No. :57497-39-9 MDL No. :MFCD00012598
Formula : C4H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :DCSATTBHEMKGIP-UHFFFAOYSA-N
M.W : 125.60 Pubchem ID :2777896
Synonyms :

Calculated chemistry of [ 57497-39-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.88
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : 0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.24
Solubility : 7.24 mg/ml ; 0.0576 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 5.49 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 42.9 mg/ml ; 0.341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 57497-39-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57497-39-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 57497-39-9 ]

[ 57497-39-9 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 4835-90-9 ]
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  • [ 60859-63-4 ]
  • 3
  • [ 4448-72-0 ]
  • [ 57497-39-9 ]
  • C19H23NO3 [ No CAS ]
  • 4
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  • [ 52066-10-1 ]
  • [ 52066-16-7 ]
  • 5
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  • [ 103-71-9 ]
  • [ 35231-74-4 ]
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  • [ 50-00-0 ]
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  • 7
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  • 8
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  • 9
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  • [ 77329-01-2 ]
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  • [ 122901-58-0 ]
  • 12
  • [ 57497-39-9 ]
  • [ 129956-51-0 ]
  • C9H15NO3 [ No CAS ]
  • 13
  • [ 57497-39-9 ]
  • [ 75039-59-7 ]
  • 2-<(tert-Butylhydroxyamino)methylen>-5,5-dimethyl-1,3-cyclohexandion [ No CAS ]
  • 14
  • [ 57497-39-9 ]
  • 6-(6-Methoxy-naphthalen-2-yl)-6-oxo-hexanoyl chloride [ No CAS ]
  • [ 110842-44-9 ]
  • 15
  • [ 57497-39-9 ]
  • <1R-<1β(α,R*,βS*),3aα,4β,7aβ>>-α-(acetyloxy)octahydro-β,7a-dimethyl-4-<<(1,1-dimethylethyl)dimethylsilyl>oxy>-1H-indene-1-propanol [ No CAS ]
  • <1R-<1Β,(αR*,βS*),3aα,4β,7aβ>>-octahydro-4-<<(1,1-dimethylethyl)-dimethylsilyl>oxy>-β,7a-dimethyl-α-<<(1,1-dimethylethyl)imino>methyl>-1H-indene-1-ethanol acetate (ester) N-oxide [ No CAS ]
  • 16
  • [ 57497-39-9 ]
  • 4-chlorooximinomethyl-1,2,2,5,5-pentamethyl-3-imidazoline 3-oxide [ No CAS ]
  • [ 95057-92-4 ]
  • [ 102277-09-8 ]
  • 17
  • [ 57497-39-9 ]
  • 4-chlorooximinomethyl-1,2,2,5,5-pentamethyl-3-imidazoline 3-oxide [ No CAS ]
  • [ 102277-08-7 ]
  • 19
  • [ 57497-39-9 ]
  • [ 2094-72-6 ]
  • N-tert-Butyl-O-(1-adamantancarbonyl)hydroxylamin [ No CAS ]
  • N-tert-Butyl-1-adamantancarbohydroxamsaeure [ No CAS ]
  • 20
  • [ 57497-39-9 ]
  • [ 1122-85-6 ]
  • [ 77328-99-5 ]
  • 21
  • [ 57497-39-9 ]
  • [ 1118-44-1 ]
  • [ 77329-00-1 ]
  • 22
  • [ 57497-39-9 ]
  • [ 103-80-0 ]
  • [ 68872-03-7 ]
  • 23
  • [ 57497-39-9 ]
  • [ 1489-69-6 ]
  • (Z)-N-(cyclopropylmethylene)-2-methylpropan-2-amine N-oxide [ No CAS ]
  • 24
  • [ 57497-39-9 ]
  • [ 115109-21-2 ]
  • N-tert-butyl-α-(4-[18F]fluorophenyl)nitrone [ No CAS ]
  • 26
  • [ 57497-39-9 ]
  • [ 174355-71-6 ]
  • [ 174355-72-7 ]
  • 27
  • [ 50777-76-9 ]
  • [ 57497-39-9 ]
  • α-tert-butyl-2-(diphenylphosphino)benzenemethanimine N-oxide [ No CAS ]
  • 28
  • [ 57497-39-9 ]
  • 2-[Bis-(4-methoxy-phenyl)-phosphanyl]-benzaldehyde [ No CAS ]
  • α-tert-butyl-2-(bis(4-methoxyphenyl)phosphino)benzenemethanimine N-oxide [ No CAS ]
  • 29
  • [ 57497-39-9 ]
  • 2-(bis(4-trifluoromethylphenyl)phosphino)benzaldehyde [ No CAS ]
  • α-tert-butyl-2-(bis(4-trifluorophenyl)phosphino)benzenemethanimine N-oxide [ No CAS ]
  • 30
  • [ 57497-39-9 ]
  • [ 98-88-4 ]
  • [ 7419-56-9 ]
  • 31
  • [ 75-77-4 ]
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  • [ 82580-24-3 ]
  • 32
  • [ 57497-39-9 ]
  • [ 197862-46-7 ]
  • (3R,3aR,6aS)-1-tert-Butyl-3-(1-phenylsulfanyl-vinyl)-hexahydro-cyclopenta[c]isoxazole [ No CAS ]
  • 33
  • [ 57497-39-9 ]
  • [ 162269-58-1 ]
  • (2-Hydroxy-5-methyl-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 34
  • [ 57497-39-9 ]
  • [ 162269-57-0 ]
  • [ 162269-13-8 ]
  • 35
  • [ 57497-39-9 ]
  • [ 162269-55-8 ]
  • (E)-2-[5-bromo-α-(tert-butoxyimino)-2-hydroxybenzyl]-3-hydroxypyridine [ No CAS ]
  • [ 162267-12-1 ]
  • 36
  • [ 57497-39-9 ]
  • (4-Fluoro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone [ No CAS ]
  • (4-Fluoro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 37
  • [ 57497-39-9 ]
  • [ 201748-33-6 ]
  • (4-Chloro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 38
  • [ 57497-39-9 ]
  • [ 162269-66-1 ]
  • 3-[[(Z)-tert-Butoxyimino]-(3-hydroxy-pyridin-2-yl)-methyl]-4-hydroxy-benzonitrile [ No CAS ]
  • 39
  • [ 57497-39-9 ]
  • [ 201748-34-7 ]
  • [ 162267-40-5 ]
  • 40
  • [ 57497-39-9 ]
  • [ 201748-35-8 ]
  • [ 162267-36-9 ]
  • (5-Bromo-4-fluoro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 41
  • [ 57497-39-9 ]
  • [ 162271-34-3 ]
  • (5-Bromo-4-fluoro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • [ 162267-73-4 ]
  • 42
  • [ 57497-39-9 ]
  • [ 162269-62-7 ]
  • [ 162267-42-7 ]
  • 43
  • [ 57497-39-9 ]
  • [ 162269-63-8 ]
  • (2-Hydroxy-5-nitro-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 44
  • [ 57497-39-9 ]
  • [ 162269-75-2 ]
  • [ 162268-79-3 ]
  • 45
  • [ 57497-39-9 ]
  • [ 162271-23-0 ]
  • [ 162268-33-9 ]
  • (5-Bromo-4-fluoro-2-hydroxy-phenyl)-(3-hydroxy-pyridin-2-yl)-methanone O-tert-butyl-oxime [ No CAS ]
  • 46
  • [ 10353-53-4 ]
  • [ 57497-39-9 ]
  • 1-(tert-Butyl-hydroxy-amino)-hex-5-en-2-ol [ No CAS ]
  • 47
  • [ 57497-39-9 ]
  • N-(4-Formylbenzyl)octa-O-acetyllactobionamide [ No CAS ]
  • N-[4-(Octa-O-acetyllactobionamidomethylene)benzylidene]-N-tert-butylamine N-oxide [ No CAS ]
  • 48
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  • [ 242457-50-7 ]
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  • 49
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  • 50
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  • [ 18156-74-6 ]
  • [ 82580-24-3 ]
  • 51
  • [ 541-59-3 ]
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  • C8H13N2O3 [ No CAS ]
  • 52
  • [ 930-88-1 ]
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  • C9H15N2O3 [ No CAS ]
  • 53
  • [ 941-69-5 ]
  • [ 57497-39-9 ]
  • C14H17N2O3 [ No CAS ]
  • 54
  • [ 623-43-8 ]
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  • C9H18NO3 [ No CAS ]
  • 55
  • [ 51175-48-5 ]
  • [ 57497-39-9 ]
  • C12H20NO7 [ No CAS ]
  • 56
  • [ 57497-39-9 ]
  • diethyl fumarate-d<SUB>2</SUB> [ No CAS ]
  • C12H20(2)H2NO5 [ No CAS ]
  • 57
  • [ 57497-39-9 ]
  • [ 107-13-1 ]
  • N-tert-Butyl-2-cyanethylaminyl-N-oxid [ No CAS ]
  • 58
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  • [ 292638-85-8 ]
  • N-tert-Butyl-2-(methoxycarbonyl)ethylaminyl-N-oxid [ No CAS ]
  • 59
  • [ 57497-39-9 ]
  • [ 106-51-4 ]
  • C10H14NO3 [ No CAS ]
  • 60
  • [ 57497-39-9 ]
  • [ 623-91-6 ]
  • C12H22NO5 [ No CAS ]
  • 61
  • [ 57497-39-9 ]
  • [ 141-05-9 ]
  • C12H22NO5 [ No CAS ]
  • 62
  • [ 57497-39-9 ]
  • [ 764-42-1 ]
  • C8H12N3O [ No CAS ]
  • 63
  • [ 57497-39-9 ]
  • [ 162269-55-8 ]
  • E [ No CAS ]
  • (E)-2-[5-bromo-α-(tert-butoxyimino)-2-hydroxybenzyl]-3-hydroxypyridine [ No CAS ]
  • [ 162267-12-1 ]
  • 64
  • [ 58138-72-0 ]
  • [ 57497-39-9 ]
  • [ 279215-20-2 ]
  • 65
  • [ 57497-39-9 ]
  • [ 227471-76-3 ]
  • [ 307550-52-3 ]
  • 66
  • [ 57497-39-9 ]
  • [ 94938-03-1 ]
  • (Z)-α-[1-Methyl-2-phenyl-1H-imidazol-5-yl]-N-tert-butylnitrone [ No CAS ]
  • 67
  • [ 57497-39-9 ]
  • [ 94938-02-0 ]
  • C15H19N3O [ No CAS ]
  • 68
  • [ 57497-39-9 ]
  • [ 55385-72-3 ]
  • [ 315203-57-7 ]
  • 69
  • [ 57497-39-9 ]
  • [ 279251-05-7 ]
  • (Z)-α-[2-(3Thienyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 70
  • [ 57497-39-9 ]
  • [ 279251-03-5 ]
  • (Z)-α-[2-(2-Furyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 71
  • [ 57497-39-9 ]
  • [ 279251-04-6 ]
  • (Z)-α-[2-(3-Furyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 72
  • [ 57497-39-9 ]
  • [ 279251-06-8 ]
  • (Z)-α-[2-(1H-Imidazol-4-yl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 73
  • [ 57497-39-9 ]
  • [ 279251-08-0 ]
  • (Z)-α-[2-(2-Pyridyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 74
  • [ 57497-39-9 ]
  • [ 279251-10-4 ]
  • (Z)-α-[2-(4-Pyridyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 75
  • [ 57497-39-9 ]
  • 2-(3-pyridyl)-1H-4-imidazolcarbaldehyde [ No CAS ]
  • C13H16N4O [ No CAS ]
  • 76
  • [ 57497-39-9 ]
  • [ 279251-07-9 ]
  • (Z)-α-[2-(thiazol-2-yl)imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 77
  • [ 57497-39-9 ]
  • 2-(p-tolyl)-1H-4-imidazolcarbaldehyde [ No CAS ]
  • C15H19N3O [ No CAS ]
  • 78
  • [ 57497-39-9 ]
  • [ 279251-14-8 ]
  • (Z)-α-[2-(2-Chlorophenyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 79
  • [ 57497-39-9 ]
  • [ 97749-78-5 ]
  • (Z)-α-[2-(3-Chlorophenyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 80
  • [ 57497-39-9 ]
  • [ 279251-17-1 ]
  • (Z)-α-[2-(4-Fluorophenyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 81
  • [ 57497-39-9 ]
  • [ 279251-15-9 ]
  • (Z)-α-[2-(4-Chlorophenyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 82
  • [ 57497-39-9 ]
  • [ 97749-71-8 ]
  • (Z)-αa-[2-(4-Methoxyphenyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
  • 83
  • [ 57497-39-9 ]
  • [ 279251-12-6 ]
  • (Z)-α-[2-(4-dimethylaminophenyl)-1H-imidazol-4-yl] N-tert-butyl nitrone [ No CAS ]
  • 84
  • [ 57497-39-9 ]
  • [ 279251-11-5 ]
  • C14H16N4O3 [ No CAS ]
  • 85
  • [ 57497-39-9 ]
  • 2-(2-naphthyl)-1H-4-imidazolcarbaldehyde [ No CAS ]
  • (Z)-α-[2-(2-Naphthyl)-1H-imidazol-4-yl]-N-tert-butylnitrone [ No CAS ]
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