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[ CAS No. 143-16-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 143-16-8
Chemical Structure| 143-16-8
Structure of 143-16-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 143-16-8 ]

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Product Details of [ 143-16-8 ]

CAS No. :143-16-8 MDL No. :MFCD00009521
Formula : C12H27N Boiling Point : -
Linear Structure Formula :(CH3CH2CH2CH2CH2CH2)2NH InChI Key :PXSXRABJBXYMFT-UHFFFAOYSA-N
M.W : 185.35 Pubchem ID :8920
Synonyms :

Calculated chemistry of [ 143-16-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.6
TPSA : 12.03 ?2

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) : -4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.7
Log Po/w (XLOGP3) : 4.46
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.135 mg/ml ; 0.000726 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.00686 mg/ml ; 0.000037 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00326 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.47

Safety of [ 143-16-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P273-P280-P305+P351+P338-P310 UN#:2922
Hazard Statements:H302-H311-H314-H400 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 143-16-8 ]

* 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.

  • Downstream synthetic route of [ 143-16-8 ]

[ 143-16-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 143-16-8 ]
  • [ 2106-50-5 ]
  • [ 1542259-21-1 ]
YieldReaction ConditionsOperation in experiment
69% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 72h; To a solution of <strong>[2106-50-5]2-chloro-4-fluoro-1-nitrobenzene</strong> (17.55 g, 0.10 mol) in DMF (100 mL) were added K2C03 (27.64 g, 0.20 mol) and dihexylamine (18.54 g, 0.10 mol) and the mixture was stirred at 90 C for 72 h. The mixture was cooled to rt and filtered. The filtrate was concentrated to 50 mL. The resulting solution was poured into 150 mL of DCM and washed with water (150 mL x 3), brine (150 mL), dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (PE / EtOAc (V / V)10: 1) to give the title compound as yellow oil (23.64 g, 69%).
69% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 72h; To a solution of <strong>[2106-50-5]2-chloro-4-fluoro-1-nitrobenzene</strong> (17.55 g, 0.10 mol) in DMF (100 mL) were added K2CO3 (27.64 g, 0.20 mol) and dihexylamine (18.54 g, 0.10 mol) and the mixture was stirred at 90 C. for 72 h. The mixture was cooled to rt and filtered. The filtrate was concentrated to 50 mL. The resulting solution was poured into 150 mL of DCM and washed with water (150 mL*3), brine (150 mL), dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (PE/EtOAc (V/V)=10:1) to give the title compound as yellow oil (23.64 g, 69%).
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