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[ CAS No. 71031-03-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 71031-03-3
Chemical Structure| 71031-03-3
Structure of 71031-03-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 71031-03-3 ]

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Product Details of [ 71031-03-3 ]

CAS No. :71031-03-3 MDL No. :MFCD06659026
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FQYUMYWMJTYZTK-SECBINFHSA-N
M.W : 150.17 Pubchem ID :1534345
Synonyms :

Calculated chemistry of [ 71031-03-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.68
TPSA : 21.76 ?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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.92 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.86 mg/ml ; 0.039 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.407 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 71031-03-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P261-P273-P280-P305+P351+P338-P308+P313 UN#:1760
Hazard Statements:H227-H312+H332-H315-H317-H318-H335-H350-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 71031-03-3 ]

* 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.

  • Downstream synthetic route of [ 71031-03-3 ]

[ 71031-03-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3202-33-3 ]
  • [ 71031-03-3 ]
  • (R)-1-Phenoxy-3-(4-phenoxy-piperidin-1-yl)-propan-2-ol [ No CAS ]
  • 2
  • [ 3202-33-3 ]
  • [ 71031-03-3 ]
  • (S)-1-Phenoxy-3-(4-phenoxy-piperidin-1-yl)-propan-2-ol [ No CAS ]
  • 3
  • [ 64024-63-1 ]
  • [ 71031-03-3 ]
  • [ 415902-43-1 ]
  • 4
  • [ 71031-03-3 ]
  • [ 65838-10-0 ]
  • [ 1415402-88-8 ]
YieldReaction ConditionsOperation in experiment
82.5% In methanol; at 60℃; for 24h;Inert atmosphere; (S)-Phenyl glycidyl ether (1.53 g, 10.2 mmol) was added to a solution of (R,R)-N,N'-dibenzyl-1,2-diaminocylohexane (1) (1.5 g, 5.1 mmol) in methanol (4 mL) at 60 C for 24 h. Solvent was evaporated then the crude product was purified by crystallization from n-hexane-ethanol to give 4 (2.5 g, 82.5%) as a white solid, mp 83-85 C; [alpha]D20 -53 (c 1, EtOH); [found: C: 76.52, H: 7.52, N: 4.91. C38H46N2O4 requires C: 76.74, H: 7.80, N: 4.71%]; numax (KBr) 3360, 3169, 3060, 3028, 2929, 2855, 1600, 1496, 1455, 1373, 1302, 1274, 1120, 1080, 1036, 935, 884, 813, 754, 693 cm-1; deltaH (400 MHz, CDCl3) 7.45-7.05 (10H, m), 5.6 (2H, bs, OH), 4.36-3.79 (4H, m), 3-2.68 (3H, m), 2.31-1.92 (3H, m), 1.26 (2H, bs); deltaC (100 MHz, CDCl3) 158.8, 138.3, 129.9, 129.5, 128.9, 128.4, 120.9, 114.7, 70.5, 67.1, 58.7, 56.3, 52.2, 25.7, 24.3.
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