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[ CAS No. 112-90-3 ] {[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 112-90-3
Chemical Structure| 112-90-3
Chemical Structure| 112-90-3
Structure of 112-90-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 112-90-3 ]

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Product Details of [ 112-90-3 ]

CAS No. :112-90-3 MDL No. :MFCD00066507
Formula : C18H37N Boiling Point : -
Linear Structure Formula :- InChI Key :QGLWBTPVKHMVHM-KTKRTIGZSA-N
M.W : 267.49 Pubchem ID :5356789
Synonyms :

Calculated chemistry of [ 112-90-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 15
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.87
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.75
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 5.98
Log Po/w (MLOGP) : 4.79
Log Po/w (SILICOS-IT) : 6.12
Consensus Log Po/w : 5.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.625 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.068 mg/ml ; 0.000254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.07
Solubility : 0.000227 mg/ml ; 0.000000849 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.17

Safety of [ 112-90-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P273-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P363-P391-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H304-H314-H335-H373-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112-90-3 ]

* 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 [ 112-90-3 ]
  • Downstream synthetic route of [ 112-90-3 ]

[ 112-90-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 112-90-3 ]
  • [ 10010-93-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14737 - 14742[2] Angew. Chem., 2017, vol. 129, # 46, p. 14932 - 14937,6
  • 2
  • [ 112-90-3 ]
  • [ 20154-03-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14737 - 14742[2] Angew. Chem., 2017, vol. 129, # 46, p. 14932 - 14937,6
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