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[ CAS No. 5129-23-7 ] {[proInfo.proName]}

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Chemical Structure| 5129-23-7
Chemical Structure| 5129-23-7
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Product Details of [ 5129-23-7 ]

CAS No. :5129-23-7 MDL No. :MFCD07774227
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LLZSVDFDTYGEEG-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :12465043
Synonyms :

Calculated chemistry of [ 5129-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.58
TPSA : 63.32 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.36 mg/ml ; 0.00822 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.523 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.05 mg/ml ; 0.00638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 5129-23-7 ]

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 [ 5129-23-7 ]

* 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.

  • Upstream synthesis route of [ 5129-23-7 ]
  • Downstream synthetic route of [ 5129-23-7 ]

[ 5129-23-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 103440-95-5 ]
  • [ 5129-23-7 ]
YieldReaction ConditionsOperation in experiment
70.6% With hydrogen In methanol at 0 - 20℃; for 1 h; Preparation Example 39-2
3-Amino-4-ethylbenzoic acid
4-Ethyl-3-nitrobenzoic acid (5.0 g, 27.4 mmol) was dissolved in methanol (50 ml) and a Pd-C catalyst (5percent, 250 mg) was added thereto..
The mixture was stirred under a hydrogen atmosphere from 0° C. to room temperature for 1 hr..
After the completion of the reaction, the catalyst was filtered off and the filtrate was concentrated under reduced pressure..
The obtained crystals were washed with methyl t-butyl ether/hexane and dried to give the object compound (3.2 g, 70.6percent).
1H-NMR(DMSO-d6, δ ppm): 12.40(1H, brs), 7.21(1H, d, J=1.6 Hz), 7.07(1H, dd, J=1.6 and 7.6 Hz), 6.99(1H, d, J=7.7 Hz), 5.06(2H, brs), 2.45(2H, quartet, J=7.4 Hz), 1.11(3H, t, J=7.4 Hz).
Reference: [1] Patent: US6348474, 2002, B1, . Location in patent: Page column 80
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 2807
[3] Chemische Berichte, 1971, vol. 104, # 9, p. 2751 - 2771
[4] Patent: WO2015/84606, 2015, A1, . Location in patent: Page/Page column 129
  • 2
  • [ 619-64-7 ]
  • [ 5129-23-7 ]
Reference: [1] Patent: WO2015/84606, 2015, A1,
[2] Patent: US6348474, 2002, B1,
  • 3
  • [ 96-99-1 ]
  • [ 5129-23-7 ]
Reference: [1] Patent: WO2013/117649, 2013, A1,
[2] Patent: WO2013/117645, 2013, A1,
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