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[ CAS No. 931-16-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
3d Animation Molecule Structure of 931-16-8
Chemical Structure| 931-16-8
Chemical Structure| 931-16-8
Structure of 931-16-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 931-16-8 ]

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Product Details of [ 931-16-8 ]

CAS No. :931-16-8 MDL No. :MFCD08061325
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :PQMCFTMVQORYJC-PHDIDXHHSA-N
M.W : 115.17 Pubchem ID :735777
Synonyms :

Calculated chemistry of [ 931-16-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.71
TPSA : 46.25 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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 35.1 mg/ml ; 0.305 mol/l
Class : Very soluble
Log S (Ali) : -0.46
Solubility : 39.9 mg/ml ; 0.347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 92.3 mg/ml ; 0.802 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 931-16-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P271-P272-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3077
Hazard Statements:H302-H314-H317-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 931-16-8 ]

* 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 [ 931-16-8 ]
  • Downstream synthetic route of [ 931-16-8 ]

[ 931-16-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 931-16-8 ]
  • [ 320778-92-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
  • 2
  • [ 931-16-8 ]
  • [ 1121-22-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
  • 3
  • [ 931-16-8 ]
  • [ 67198-21-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
  • 4
  • [ 931-16-8 ]
  • [ 291533-10-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1413 - 1417
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