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[ CAS No. 1631-26-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1631-26-1
Chemical Structure| 1631-26-1
Structure of 1631-26-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1631-26-1 ]

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Product Details of [ 1631-26-1 ]

CAS No. :1631-26-1 MDL No. :MFCD00014540
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :C6H5CH2NC4H2(O)2 InChI Key :MKRBAPNEJMFMHU-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :74204
Synonyms :

Calculated chemistry of [ 1631-26-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.26
TPSA : 37.38 ?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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.95 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 8.3 mg/ml ; 0.0443 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.518 mg/ml ; 0.00277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1631-26-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1631-26-1 ]

* 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 [ 1631-26-1 ]

[ 1631-26-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1631-26-1 ]
  • [ 2142-06-5 ]
YieldReaction ConditionsOperation in experiment
With D-glucose 6-phosphate; glucose-6-phosphate dehydrogenease; Shewanella yellow enzyme 4; NADP; In ethanol; water; at 28℃; for 1h;pH 8.0;Tris-HCl buffer; Enzymatic reaction; General procedure: Biotransformations were performed with SYE-4 protein (25 mg/mL) in sterile multi-well plates (500 muL each well) in the presence of Tris-HCl (50 mM, pH 8), NADP+ (200 muM), glucose-6-phosphate (4 mM), glucose-6-phosphate dehydrogenease (1 unit), and substrate 2 mM, 0.8 muL (stock solution in EtOH/H2O (2:1)) at 28 C for 6 h. Samples were collected after 1 h, 3 h and 6 h. The reaction mixture was extracted with ethyl acetate containing the internal standard methyl benzoate and samples were analyzed by chiral GC and GC-MS (Table 1).
  • 2
  • [ 1631-26-1 ]
  • [ 600-21-5 ]
  • [ 91-56-5 ]
  • 4-benzyl-1,6-dimethylpyrrolidino[3,4-c]pyrrole-2-spiro-3'-(2-oxindole)-3,5-dione [ No CAS ]
  • 3
  • [ 292638-84-7 ]
  • [ 1631-26-1 ]
  • (3aS,5R,9bS)-2-Benzyl-5-((R)-1-benzyl-2,5-dioxo-pyrrolidin-3-yl)-3a,4,5,9b-tetrahydro-benzo[e]isoindole-1,3-dione [ No CAS ]
  • C30H26N2O4 [ No CAS ]
  • [ 2142-06-5 ]
  • 4
  • [ 501945-71-7 ]
  • [ 1631-26-1 ]
  • [ 1082525-31-2 ]
  • 5
  • [ 1631-26-1 ]
  • [ 13031-43-1 ]
  • 4-acetyl-3-(1-benzyl-2,5-dioxopyrrolidin-3-yl)phenyl acetate [ No CAS ]
  • 6
  • [ 1631-26-1 ]
  • [ 50390-49-3 ]
  • 1-benzyl-3-(4-methyl-2-pivaloylphenyl)pyrrolidine-2,5-dione [ No CAS ]
  • 7
  • [ 1631-26-1 ]
  • [ 6608-47-5 ]
  • rac-(1S,5R,6S)-3-benzyl-2,4-dioxo-3-azabicyclo[3.2.0]-heptane-6-sulfonyl chloride [ No CAS ]
  • 8
  • [ 1192-16-1 ]
  • [ 1631-26-1 ]
  • rac-(3aR,3bR,6aS,6bR)-5-benzyltetrahydro-2H-thieno[2′,3′:3,4]-cyclobuta[1,2-c]pyrrole-4,6(3bH,5H)-dione [ No CAS ]
  • 9
  • [ 19012-02-3 ]
  • [ 1631-26-1 ]
  • 3-(3-acetyl-1-methyl-1H-indol-4-yl)-1-benzyl-1H-pyrrole-2,5-dione [ No CAS ]
  • 10
  • [ 1631-26-1 ]
  • [ 1397-89-3 ]
  • [ 1513872-38-2 ]
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