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[ CAS No. 58677-05-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58677-05-7
Chemical Structure| 58677-05-7
Chemical Structure| 58677-05-7
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Product Details of [ 58677-05-7 ]

CAS No. :58677-05-7 MDL No. :MFCD00115547
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OROMVXLWBWNXIW-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :12327280
Synonyms :

Calculated chemistry of [ 58677-05-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.9
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.205 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0366 mg/ml ; 0.000204 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.223 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 58677-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58677-05-7 ]

* 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 [ 58677-05-7 ]
  • Downstream synthetic route of [ 58677-05-7 ]

[ 58677-05-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 54064-40-3 ]
  • [ 58677-05-7 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 24, p. 4662 - 4670
[2] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 747 - 757
  • 2
  • [ 2941-78-8 ]
  • [ 58677-05-7 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride In ethanol a
2-Amino-5-methyl-benzoic Acid Ethyl Ester (Compound of Formula VII)
As in scheme 1 step 1 (according to S. P. Acharya and J. B. Hynes, J. Heterocyclic Chem., 1975, 12, 1283) from 2-amino-5-methylbenzoic acid, ethanol and HCl gas to afford the product. Yield: 80percent.
White solid, m/z (ISP) 178 (M-H)
Reference: [1] Patent: US2003/55042, 2003, A1,
  • 3
  • [ 2941-78-8 ]
  • [ 64-17-5 ]
  • [ 58677-05-7 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 308 - 312
[2] Journal of Chemical Research, Miniprint, 1986, # 7, p. 2001 - 2025
[3] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1154 - 1159
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