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[ CAS No. 106-22-9 ] {[proInfo.proName]}

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Chemical Structure| 106-22-9
Chemical Structure| 106-22-9
Structure of 106-22-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106-22-9 ]

CAS No. :106-22-9 MDL No. :MFCD00002935
Formula : C10H20O Boiling Point : -
Linear Structure Formula :- InChI Key :QMVPMAAFGQKVCJ-UHFFFAOYSA-N
M.W : 156.27 Pubchem ID :8842
Synonyms :
(±)-β-Citronellol;Dihydrogeraniol;(±)-Citronellol

Calculated chemistry of [ 106-22-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.87
TPSA : 20.23 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) : -4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.91
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.179 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0145 mg/ml ; 0.0000926 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.964 mg/ml ; 0.00617 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.61

Safety of [ 106-22-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 106-22-9 ]

* 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 [ 106-22-9 ]
  • Downstream synthetic route of [ 106-22-9 ]

[ 106-22-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 106-22-9 ]
  • [ 16409-43-1 ]
Reference: [1] Tetrahedron Letters, 1980, vol. 21, p. 441 - 444
[2] Tetrahedron Letters, 1980, vol. 21, p. 2653 - 2654
[3] Patent: US6660132, 2003, B1, . Location in patent: Page column 6-7
[4] Angewandte Chemie, International Edition, 2009, vol. 48, # 29, p. 5322 - 5325[5] Angewandte Chemie, 2009, vol. 121, # 29, p. 5426 - 5429
  • 2
  • [ 106-22-9 ]
  • [ 16409-43-1 ]
  • [ 106-23-0 ]
  • [ 29606-79-9 ]
  • [ 89-79-2 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 3, p. 1039 - 1042
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