Home Cart 0 Sign in  
X

[ CAS No. 51688-75-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 51688-75-6
Chemical Structure| 51688-75-6
Chemical Structure| 51688-75-6
Structure of 51688-75-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 51688-75-6 ]

Related Doc. of [ 51688-75-6 ]

Alternatived Products of [ 51688-75-6 ]

Product Details of [ 51688-75-6 ]

CAS No. :51688-75-6 MDL No. :MFCD04114098
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MFTBLGQBZWFKHP-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :2762776
Synonyms :

Calculated chemistry of [ 51688-75-6 ]      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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.959 mg/ml ; 0.00581 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.295 mg/ml ; 0.00178 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 : 1.23

Safety of [ 51688-75-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51688-75-6 ]

* 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 [ 51688-75-6 ]
  • Downstream synthetic route of [ 51688-75-6 ]

[ 51688-75-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 34921-76-1 ]
  • [ 51688-75-6 ]
YieldReaction ConditionsOperation in experiment
84.5%
Stage #1: for 22 h; Reflux; Inert atmosphere
Stage #2: With hydrogenchloride In water
Preparation of 4-amino-3-ethylbenzoic AcidA suspension of 4-cyano-2-ethylacetanilide (10.1 g, 53.66 mmol) in 20percent aqueous sodium hydroxide (38 mL, 188 mmol) was stirred at reflux, under nitrogen atmosphere for 22 hours. The dark solution was cooled to room temperature, diluted with water (200 mL) and washed with ethyl acetate (2.x.50 mL). The aqueous phase was acidified with concentrated hydrochloric acid to pH 5 and extracted with ethyl acetate (2.x.100 mL). After further acidifying to pH 4 the aqueous phase was further extracted with ethyl acetate (2.x.50 mL) and the combined extracts was washed with brine (50 mL), dried (magnesium sulfate) and evaporated in vacuo. The residual solid was triturated with petroleum ether, removed by filtration, washed with petroleum ether and dried in vacuo. The beige solid (7.49 g, 84.5percent) was 4-amino-3-ethylbenzoic acid of good purity.
Reference: [1] Patent: US2011/190267, 2011, A1, . Location in patent: Page/Page column 55-56
  • 2
  • [ 103796-17-4 ]
  • [ 51688-75-6 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 2733,2736
  • 3
  • [ 33098-65-6 ]
  • [ 51688-75-6 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 2733,2736
  • 4
  • [ 105902-59-8 ]
  • [ 51688-75-6 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 2733,2736
  • 5
  • [ 51688-73-4 ]
  • [ 51688-75-6 ]
Reference: [1] Patent: US2011/190267, 2011, A1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 51688-75-6 ]

Aryls

Chemical Structure| 5129-23-7

[ 5129-23-7 ]

3-Amino-4-ethylbenzoic acid

Similarity: 0.98

Chemical Structure| 2475-82-3

[ 2475-82-3 ]

2-Amino-5-ethylbenzoic acid

Similarity: 0.94

Chemical Structure| 2486-70-6

[ 2486-70-6 ]

4-Amino-3-methylbenzoic acid

Similarity: 0.94

Chemical Structure| 2458-12-0

[ 2458-12-0 ]

3-Amino-4-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 4919-40-8

[ 4919-40-8 ]

4-Amino-3,5-dimethylbenzoic acid

Similarity: 0.92

Amines

Chemical Structure| 5129-23-7

[ 5129-23-7 ]

3-Amino-4-ethylbenzoic acid

Similarity: 0.98

Chemical Structure| 2475-82-3

[ 2475-82-3 ]

2-Amino-5-ethylbenzoic acid

Similarity: 0.94

Chemical Structure| 2486-70-6

[ 2486-70-6 ]

4-Amino-3-methylbenzoic acid

Similarity: 0.94

Chemical Structure| 2458-12-0

[ 2458-12-0 ]

3-Amino-4-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 4919-40-8

[ 4919-40-8 ]

4-Amino-3,5-dimethylbenzoic acid

Similarity: 0.92

Carboxylic Acids

Chemical Structure| 5129-23-7

[ 5129-23-7 ]

3-Amino-4-ethylbenzoic acid

Similarity: 0.98

Chemical Structure| 2475-82-3

[ 2475-82-3 ]

2-Amino-5-ethylbenzoic acid

Similarity: 0.94

Chemical Structure| 2486-70-6

[ 2486-70-6 ]

4-Amino-3-methylbenzoic acid

Similarity: 0.94

Chemical Structure| 2458-12-0

[ 2458-12-0 ]

3-Amino-4-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 4919-40-8

[ 4919-40-8 ]

4-Amino-3,5-dimethylbenzoic acid

Similarity: 0.92