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[ CAS No. 170564-98-4 ] {[proInfo.proName]}

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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 170564-98-4
Chemical Structure| 170564-98-4
Chemical Structure| 170564-98-4
Structure of 170564-98-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170564-98-4 ]

CAS No. :170564-98-4 MDL No. :MFCD01311791
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :SEQXIQNPMQTBGN-SECBINFHSA-N
M.W : 151.21 Pubchem ID :7016858
Synonyms :

Calculated chemistry of [ 170564-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.89
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 7.72 mg/ml ; 0.0511 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 14.1 mg/ml ; 0.0931 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.753 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 170564-98-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 170564-98-4 ]

* 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 [ 170564-98-4 ]
  • Downstream synthetic route of [ 170564-98-4 ]

[ 170564-98-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 115224-13-0 ]
  • [ 170564-98-4 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With ozone In methanol at -20℃; ozonolysis apparatus
Stage #2: With sodium tetrahydroborate In methanol at 0 - 20℃;
Stage #3: With water In methanol at 20℃;
(R)-4-Amino-4-phenyl-1-butene (0.04 mol) was dissolved in 200 ml of methanol in a simple ozonolysis apparatus without gas recycling and was cooled to - 200C. The ozone generator was fed continuously with air, as in example 2. A concentration of 20 g/m3 (ST. P.) of ozone was produced and was completely reactive in the ozonolysis apparatus. After the end of the ozonolysis, the reaction solution was added dropwise over the course of 10 min to 100 ml of an ice-cooled methanolic sodium borohydride solution (0.9 mol/l). The reaction solution was then warmed to room temperature and 10 ml of water were added in order to decompose excess sodium borohydride. After the solvent had been distilled off, the residue was extracted several times with dichloromethane and the combined organic phases were dried over sodium sulfate and filtered. After the solvent had been distilled off, 0.37 mol of (R)-3- amino-3-phenyl-1-propanol (melting point 73-74°C) were obtained in 99percent enantiomeric excess (93percent yield).
Reference: [1] Patent: WO2005/63682, 2005, A1, . Location in patent: Page/Page column 11
[2] Patent: US2007/123589, 2007, A1,
[3] Patent: WO2008/77769, 2008, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 614-19-7 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 3
  • [ 3082-68-6 ]
  • [ 170564-98-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 7, p. 1042 - 1047
  • 4
  • [ 406468-05-1 ]
  • [ 170564-98-4 ]
  • [ 881853-41-4 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 2, p. 240 - 244
  • 5
  • [ 37088-67-8 ]
  • [ 170564-98-4 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 7, p. 1855 - 1874
  • 6
  • [ 3646-50-2 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 7
  • [ 1426822-57-2 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 8
  • [ 100-52-7 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 9
  • [ 67654-57-3 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 10
  • [ 40638-98-0 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
  • 11
  • [ 33831-72-0 ]
  • [ 170564-98-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 7, p. 1042 - 1047
[2] Advanced Synthesis and Catalysis, 2016, vol. 358, # 7, p. 1042 - 1047
  • 12
  • [ 94-02-0 ]
  • [ 170564-98-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 7, p. 1042 - 1047
[2] Advanced Synthesis and Catalysis, 2016, vol. 358, # 7, p. 1042 - 1047
  • 13
  • [ 5650-41-9 ]
  • [ 170564-98-4 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 2, p. 240 - 244
  • 14
  • [ 6296-54-4 ]
  • [ 170564-98-4 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 2, p. 240 - 244
  • 15
  • [ 14593-04-5 ]
  • [ 170564-98-4 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 2, p. 240 - 244
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