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[ CAS No. 31969-04-7 ] {[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+
3d Animation Molecule Structure of 31969-04-7
Chemical Structure| 31969-04-7
Chemical Structure| 31969-04-7
Structure of 31969-04-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 31969-04-7 ]

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Alternatived Products of [ 31969-04-7 ]

Product Details of [ 31969-04-7 ]

CAS No. :31969-04-7 MDL No. :MFCD01961264
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZONBMWRPZHKNBV-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :3780678
Synonyms :

Calculated chemistry of [ 31969-04-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.54
TPSA : 23.47 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 42.9 mg/ml ; 0.373 mol/l
Class : Very soluble
Log S (Ali) : -0.27
Solubility : 61.5 mg/ml ; 0.534 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.63
Solubility : 26.8 mg/ml ; 0.233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 31969-04-7 ]

Signal Word:Danger Class:3,6.1,8
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:3286
Hazard Statements:H225-H302-H311+H331-H314-H402 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31969-04-7 ]

* 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.

  • Downstream synthetic route of [ 31969-04-7 ]

[ 31969-04-7 ] Synthesis Path-Downstream   1~14

  • 7
  • [ 882-59-7 ]
  • [ 31969-04-7 ]
  • 2-(N-Allyl-N-methylaminoethoxy)-1,1-diphenylethanol [ No CAS ]
  • 9
  • [ 31969-04-7 ]
  • [ 59229-58-2 ]
  • 10
  • [ 109-83-1 ]
  • [ 107-05-1 ]
  • [ 31969-04-7 ]
  • 11
  • [ 109-83-1 ]
  • [ 52298-91-6 ]
  • [ 31969-04-7 ]
  • 12
  • [ 31969-04-7 ]
  • [ 99976-43-9 ]
  • 13
  • [ 31969-04-7 ]
  • [ 99178-60-6 ]
  • 14
  • [ 31969-04-7 ]
  • [ 1204197-17-0 ]
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