Home Cart 0 Sign in  

[ CAS No. 6245-50-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6245-50-7
Chemical Structure| 6245-50-7
Structure of 6245-50-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 6245-50-7 ]

Related Doc. of [ 6245-50-7 ]

Alternatived Products of [ 6245-50-7 ]

Product Details of [ 6245-50-7 ]

CAS No. :6245-50-7 MDL No. :MFCD00088690
Formula : C16H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LAFZPVANKKJENB-UHFFFAOYSA-N
M.W :272.34 Pubchem ID :53351
Synonyms :

Calculated chemistry of [ 6245-50-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 82.18
TPSA : 70.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.123 mg/ml ; 0.000453 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0242 mg/ml ; 0.0000888 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00138 mg/ml ; 0.00000506 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.96

Safety of [ 6245-50-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6245-50-7 ]

* 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.

  • Upstream synthesis route of [ 6245-50-7 ]

[ 6245-50-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 14467-68-6 ]
  • [ 6245-50-7 ]
YieldReaction ConditionsOperation in experiment
98% at 50℃; A dioxane solution (60 mL) of 1,4-bis(4-nitrophenoxy)butane 15 (0.97 g, 2.92 mmol) was passed through a Thalesnano H-cube™ equipped with a 30 mm Raney nickel catalyst (0.5 mL.min-1, 100percent H2, 50 bar, 50 °C). The reaction was monitored using TLC analysis (Rf = 0.12, 50:50 EtOAc:hexane). Following the consumption of the starting material the reaction mixture was concentrated under vacuum to afford as a yellow solid (0.98 g, 98percent); MP 128-130 °C. 1H NMR (400 MHz, CD3OD) δ 6.87 – 6.58 (m, 8H), 4.12–3.80 (bm, 4H), 1.98–1.84 (bm, 4H); 13C NMR (101 MHz, CD3OD) δ 153.8, 141.4, 118.3, 116.6, 69.4, 27.3; LRMS (ESI+) m/z 273 (M+H, 100percent).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 162 - 167
[2] European Journal of Medicinal Chemistry, 1992, vol. 27, # 8, p. 799 - 808
[3] Justus Liebigs Annalen der Chemie, 1951, vol. 574, p. 85,97
[4] Journal of Medicinal Chemistry, 1985, vol. 28, # 11, p. 1728 - 1740
  • 2
  • [ 104209-31-6 ]
  • [ 6245-50-7 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 9, p. 1541 - 1550
[2] RSC Advances, 2015, vol. 5, # 25, p. 19666 - 19674
[3] Molecular crystals and liquid crystals, 1983, vol. 105, # 1-4, p. 305 - 314
  • 3
  • [ 824-78-2 ]
  • [ 6245-50-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 11, p. 1728 - 1740
  • 4
  • [ 103-90-2 ]
  • [ 6245-50-7 ]
Reference: [1] Molecular crystals and liquid crystals, 1983, vol. 105, # 1-4, p. 305 - 314
[2] RSC Advances, 2015, vol. 5, # 25, p. 19666 - 19674
  • 5
  • [ 100-02-7 ]
  • [ 6245-50-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 162 - 167
  • 6
  • [ 1124-31-8 ]
  • [ 6245-50-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1951, vol. 574, p. 85,97
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 6245-50-7 ]

Aryls

Chemical Structure| 31465-36-8

[ 31465-36-8 ]

4-(4-Methoxyphenoxy)aniline

Similarity: 0.92

Chemical Structure| 6052-10-4

[ 6052-10-4 ]

4,4'-(Ethane-1,2-diylbis(oxy))dianiline

Similarity: 0.92

Chemical Structure| 33311-29-4

[ 33311-29-4 ]

4-(2-Methoxyethoxy)aniline

Similarity: 0.92

Chemical Structure| 7664-66-6

[ 7664-66-6 ]

4-Isopropoxyaniline

Similarity: 0.90

Chemical Structure| 15268-07-2

[ 15268-07-2 ]

3,3'-Oxydianiline

Similarity: 0.90

Ethers

Chemical Structure| 31465-36-8

[ 31465-36-8 ]

4-(4-Methoxyphenoxy)aniline

Similarity: 0.92

Chemical Structure| 6052-10-4

[ 6052-10-4 ]

4,4'-(Ethane-1,2-diylbis(oxy))dianiline

Similarity: 0.92

Chemical Structure| 33311-29-4

[ 33311-29-4 ]

4-(2-Methoxyethoxy)aniline

Similarity: 0.92

Chemical Structure| 7664-66-6

[ 7664-66-6 ]

4-Isopropoxyaniline

Similarity: 0.90

Chemical Structure| 15268-07-2

[ 15268-07-2 ]

3,3'-Oxydianiline

Similarity: 0.90

Amines

Chemical Structure| 31465-36-8

[ 31465-36-8 ]

4-(4-Methoxyphenoxy)aniline

Similarity: 0.92

Chemical Structure| 6052-10-4

[ 6052-10-4 ]

4,4'-(Ethane-1,2-diylbis(oxy))dianiline

Similarity: 0.92

Chemical Structure| 33311-29-4

[ 33311-29-4 ]

4-(2-Methoxyethoxy)aniline

Similarity: 0.92

Chemical Structure| 7664-66-6

[ 7664-66-6 ]

4-Isopropoxyaniline

Similarity: 0.90

Chemical Structure| 15268-07-2

[ 15268-07-2 ]

3,3'-Oxydianiline

Similarity: 0.90