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[ CAS No. 49647-20-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 49647-20-3
Chemical Structure| 49647-20-3
Structure of 49647-20-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 49647-20-3 ]

CAS No. :49647-20-3 MDL No. :MFCD00013879
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOZSVHZOUDIZMF-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :99452
Synonyms :

Calculated chemistry of [ 49647-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.42
TPSA : 46.5 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.409 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.151 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.311 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 49647-20-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P284-P302+P352-P342+P311-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405 UN#:2206
Hazard Statements:H301+H331-H315-H319-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 49647-20-3 ]

* 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 [ 49647-20-3 ]
  • Downstream synthetic route of [ 49647-20-3 ]

[ 49647-20-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 49647-20-3 ]
  • [ 88284-48-4 ]
  • [ 23600-83-1 ]
  • [ 1756-32-7 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 2, p. 247 - 250
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