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[ CAS No. 39905-48-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39905-48-1
Chemical Structure| 39905-48-1
Chemical Structure| 39905-48-1
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Product Details of [ 39905-48-1 ]

CAS No. :39905-48-1 MDL No. :MFCD00457982
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :SNTDJOBXSWWDSN-UHFFFAOYSA-N
M.W :191.27 Pubchem ID :3026822
Synonyms :

Calculated chemistry of [ 39905-48-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.26
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.147 mg/ml ; 0.00077 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0718 mg/ml ; 0.000376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.116 mg/ml ; 0.000605 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 39905-48-1 ]

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

Application In Synthesis of [ 39905-48-1 ]

* 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 [ 39905-48-1 ]
  • Downstream synthetic route of [ 39905-48-1 ]

[ 39905-48-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 5493-73-2 ]
  • [ 39905-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 11, p. 2260 - 2276
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 12, p. 3526 - 3531
[3] Journal of the Chemical Society, 1954, p. 1795,1797
[4] J.Tohoku Coll.Pharm., 1956, # 3, p. 63,68[5] Chem.Abstr., 1957, p. 5718
[6] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3580 - 3600
[7] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 9, p. 4963 - 4983
  • 2
  • [ 108-85-0 ]
  • [ 39905-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 11, p. 2260 - 2276
[2] Chemicke Listy, 1956, vol. 50, p. 952,958[3] Chem.Abstr., 1957, p. 1053
[4] Patent: WO2017/153952, 2017, A1,
  • 3
  • [ 108-85-0 ]
  • [ 5493-73-2 ]
  • [ 39905-48-1 ]
YieldReaction ConditionsOperation in experiment
700 mg With palladium 10% on activated carbon; hydrogen In methanol for 16 h; A stirred solution of 1 -(cyclohexyloxy)-4-nitrobenzene (1 g) in MeOH (15 mL) was purged with nitrogen and 10percent Pd/C (0.721 g) was added. The reaction mixture was stirred for 16 ht under a hydrogen atmosphere (balloon). The reaction mixture was filtered through Celite and the filtrate was concentrated under reduced pressure to afford the titled compound (700 mg). LCMS m/z 192.1 (M+H)+.
Reference: [1] Patent: WO2017/153952, 2017, A1, . Location in patent: Page/Page column 147
  • 4
  • [ 824-78-2 ]
  • [ 39905-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 11, p. 2260 - 2276
  • 5
  • [ 108-85-0 ]
  • [ 123-30-8 ]
  • [ 39905-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4898 - 4908
  • 6
  • [ 350-46-9 ]
  • [ 39905-48-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3580 - 3600
[2] Journal of the Chemical Society, 1954, p. 1795,1797
  • 7
  • [ 100-02-7 ]
  • [ 39905-48-1 ]
Reference: [1] Patent: WO2017/153952, 2017, A1,
  • 8
  • [ 72056-57-6 ]
  • [ 39905-48-1 ]
Reference: [1] Chemicke Listy, 1956, vol. 50, p. 952,958[2] Chem.Abstr., 1957, p. 1053
  • 9
  • [ 103-90-2 ]
  • [ 39905-48-1 ]
Reference: [1] Chemicke Listy, 1956, vol. 50, p. 952,958[2] Chem.Abstr., 1957, p. 1053
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