[ CAS No. 65355-30-8 ] {[proInfo.proName]}

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2D 3D

Structure of 65355-30-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 65355-30-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 65355-30-8 ]

SDS Specification

Alternatived Products of [ 65355-30-8 ]

Product Details of [ 65355-30-8 ]

CAS No. :	65355-30-8	MDL No. :	MFCD06208360
Formula :	C₁₈H₂₆O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXKKMVGGPRVHIL-UHFFFAOYSA-N
M.W :	274.40	Pubchem ID :	3104716
Synonyms :

Calculated chemistry of [ 65355-30-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.32
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	6.4
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	4.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00109 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.98
Solubility :	0.000029 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00286 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Safety of [ 65355-30-8 ]

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

Application In Synthesis of [ 65355-30-8 ]

* 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 [ 65355-30-8 ]

[ 65355-30-8 ] Synthesis Path-Upstream 1~12

1
[ 61204-01-1 ]
[ 65355-30-8 ]

Reference： [1] Helvetica Chimica Acta, 1988, vol. 71, p. 451 - 460
[2] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 167, p. 253 - 258

2
[ 78531-59-6 ]
[ 65355-30-8 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64

3
[ 61203-83-6 ]
[ 65355-30-8 ]