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[ CAS No. 4602-84-0 ] {[proInfo.proName]}

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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| 4602-84-0
Chemical Structure| 4602-84-0
Structure of 4602-84-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4602-84-0 ]

CAS No. :4602-84-0 MDL No. :MFCD00002918
Formula : C15H26O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 222.37 Pubchem ID :-
Synonyms :
Farnesyl Alcohol;NSC 60597;HSDB 445;FCI 119a
Chemical Name :3,7,11-Trimethyldodeca-2,6,10-trien-1-ol

Calculated chemistry of [ 4602-84-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 7
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.96
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.7
Log Po/w (XLOGP3) : 5.42
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 4.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.015 mg/ml ; 0.0000674 mol/l
Class : Moderately soluble
Log S (Ali) : -5.6
Solubility : 0.000558 mg/ml ; 0.00000251 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.156 mg/ml ; 0.0007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.17

Safety of [ 4602-84-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3082
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4602-84-0 ]

* 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 [ 4602-84-0 ]
  • Downstream synthetic route of [ 4602-84-0 ]

[ 4602-84-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4602-84-0 ]
  • [ 81485-25-8 ]
Reference: [1] Patent: CN104402690, 2016, B,
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