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[ CAS No. 4389-50-8 ] {[proInfo.proName]}

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Chemical Structure| 4389-50-8
Chemical Structure| 4389-50-8
Structure of 4389-50-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4389-50-8 ]

CAS No. :4389-50-8 MDL No. :MFCD00007809
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XHYVBIXKORFHFM-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :151210
Synonyms :

Calculated chemistry of [ 4389-50-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.77
TPSA : 63.32 ?2

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.22 mg/ml ; 0.0081 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.49 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.5 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4389-50-8 ]

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 [ 4389-50-8 ]

* 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 [ 4389-50-8 ]

[ 4389-50-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13506-76-8 ]
  • [ 4389-50-8 ]
YieldReaction ConditionsOperation in experiment
100% palladium; REFERENCE EXAMPLE 17 2-Amino-6-methylbenzoic acid To a methanolic solution (150 ml) of <strong>[13506-76-8]6-methyl-2-nitrobenzoic acid</strong> (14.25 g) was added palladium-on-carbon (1.40 g) and the hydrogenation reaction was conducted at atmospheric temperature and pressure (hydrogen consumption 5.3 1). The catalyst was filtered off and the filtrate was concentrated under reduced pressure to provide the title compound as light-yellow solid (15.12 g; yield 100%). 1 H-NMR (CDCl3) δ: 2.47(3H,s), 6.50(2H,t,J=8.1Hz), 7.00-7.07(4H,m). IR (KBr): 2927, 2645, 1645, 1599, 1545, 1470, 1394, 1334, 1288, 1236, 813, 775, 580, 419 cm-1.
1.2 g With palladium on activated charcoal; hydrogen; In methanol; at 20℃; for 2h; Pd/C (150 mg) was added to a solution of <strong>[13506-76-8]2-methyl-6-nitrobenzoic acid</strong> (1.5 g, 8.29 mmol) inCHOH (35 ml). The mixture was stirred at room temperature under H2 atmosphere for 2h.Then the mixture was filtered and concentrated to afford 1.2 g of the title compound as yellow solid. LCMS (ESI): calc’d for C8H9N02 [M+H]: 152, found: 152.
With 2 % platinum on carbon; hydrogen; In methanol; at 70 - 80℃; under 7500.75 - 9750.98 Torr;Autoclave; 2-Methyl-6-nitrobenzoic acid (500 g), platinum carbon (platinum content: 2%, 50 g), methanol (2000 g), put them into the autoclave, replace with nitrogen, and let the hydrogen pressure be 1.0-1.3 MPa, increase the temperature to 70-80C, control the temperature and control the reaction pressure until the reaction is complete (raw material
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  • [ 107-02-8 ]
  • [ 70585-54-5 ]
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  • [ 4389-50-8 ]
  • [ 56-81-5 ]
  • [ 70585-54-5 ]
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