Home Cart 0 Sign in  
X

[ CAS No. 126534-87-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 126534-87-0
Chemical Structure| 126534-87-0
Chemical Structure| 126534-87-0
Structure of 126534-87-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 126534-87-0 ]

Related Doc. of [ 126534-87-0 ]

Alternatived Products of [ 126534-87-0 ]

Product Details of [ 126534-87-0 ]

CAS No. :126534-87-0 MDL No. :MFCD09758970
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AYYCJLDODRZCOB-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :10630670
Synonyms :

Calculated chemistry of [ 126534-87-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.92
TPSA : 60.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.74 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.61 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.81 mg/ml ; 0.0121 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 126534-87-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 126534-87-0 ]

* 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 [ 126534-87-0 ]
  • Downstream synthetic route of [ 126534-87-0 ]

[ 126534-87-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 75650-38-3 ]
  • [ 126534-87-0 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 1586
[2] Journal of Medicinal Chemistry, 2000, vol. 43, # 9, p. 1670 - 1683
  • 2
  • [ 24964-64-5 ]
  • [ 126534-87-0 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 18, p. 5690 - 5698
[2] RSC Advances, 2013, vol. 3, # 3, p. 895 - 899
  • 3
  • [ 79-37-8 ]
  • [ 619-21-6 ]
  • [ 75650-38-3 ]
  • [ 126534-87-0 ]
Reference: [1] Patent: US6369226, 2002, B1, . Location in patent: Page column 9
  • 4
  • [ 619-21-6 ]
  • [ 126534-87-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 9, p. 1670 - 1683
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 126534-87-0 ]

Aryls

Chemical Structure| 20188-40-3

[ 20188-40-3 ]

4-(Aminomethyl)benzamide hydrochloride

Similarity: 0.97

Chemical Structure| 88-96-0

[ 88-96-0 ]

Phthalamide

Similarity: 0.92

Chemical Structure| 2760-98-7

[ 2760-98-7 ]

Isophthalic dihydrazide

Similarity: 0.87

Chemical Structure| 2835-68-9

[ 2835-68-9 ]

4-Aminobenzamide

Similarity: 0.87

Chemical Structure| 613-94-5

[ 613-94-5 ]

Benzohydrazide

Similarity: 0.87

Aldehydes

Chemical Structure| 926307-99-5

[ 926307-99-5 ]

1-Oxoisoindoline-5-carbaldehyde

Similarity: 0.80

Chemical Structure| 1260664-94-5

[ 1260664-94-5 ]

3-Oxoisoindoline-5-carbaldehyde

Similarity: 0.80

Chemical Structure| 13255-50-0

[ 13255-50-0 ]

4-Formyl-N-isopropylbenzamide

Similarity: 0.80

Chemical Structure| 2913-97-5

[ 2913-97-5 ]

N-(2-Oxoethyl)phthalimide

Similarity: 0.72

Chemical Structure| 2436-29-5

[ 2436-29-5 ]

3-(1,3-Dioxoisoindolin-2-yl)propanal

Similarity: 0.72

Amides

Chemical Structure| 20188-40-3

[ 20188-40-3 ]

4-(Aminomethyl)benzamide hydrochloride

Similarity: 0.97

Chemical Structure| 88-96-0

[ 88-96-0 ]

Phthalamide

Similarity: 0.92

Chemical Structure| 2760-98-7

[ 2760-98-7 ]

Isophthalic dihydrazide

Similarity: 0.87

Chemical Structure| 2835-68-9

[ 2835-68-9 ]

4-Aminobenzamide

Similarity: 0.87

Chemical Structure| 613-94-5

[ 613-94-5 ]

Benzohydrazide

Similarity: 0.87

Amines

Chemical Structure| 20188-40-3

[ 20188-40-3 ]

4-(Aminomethyl)benzamide hydrochloride

Similarity: 0.97

Chemical Structure| 88-96-0

[ 88-96-0 ]

Phthalamide

Similarity: 0.92

Chemical Structure| 2760-98-7

[ 2760-98-7 ]

Isophthalic dihydrazide

Similarity: 0.87

Chemical Structure| 2835-68-9

[ 2835-68-9 ]

4-Aminobenzamide

Similarity: 0.87

Chemical Structure| 613-94-5

[ 613-94-5 ]

Benzohydrazide

Similarity: 0.87