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[ CAS No. 134308-13-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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| 134308-13-7
Chemical Structure| 134308-13-7
Structure of 134308-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 134308-13-7 ]

CAS No. :134308-13-7 MDL No. :MFCD00866569
Formula : C14H11NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :MIQPIUSUKVNLNT-UHFFFAOYSA-N
M.W : 273.24 Pubchem ID :4659569
Synonyms :
Ro 40-7592

Calculated chemistry of [ 134308-13-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.15
TPSA : 103.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0378 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (Ali) : -5.15
Solubility : 0.00195 mg/ml ; 0.00000715 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0903 mg/ml ; 0.00033 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 134308-13-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501 UN#:3077
Hazard Statements:H302+H312-H315-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 134308-13-7 ]

* 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 [ 134308-13-7 ]
  • Downstream synthetic route of [ 134308-13-7 ]

[ 134308-13-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 134612-80-9 ]
  • [ 134308-13-7 ]
Reference: [1] Synthetic Communications, 2008, vol. 38, # 5, p. 810 - 815
[2] Patent: US5236952, 1993, A,
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