[ CAS No. 124-07-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

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2D 3D

Structure of 124-07-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 124-07-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 124-07-2 ]

SDS Specification

Alternatived Products of [ 124-07-2 ]

Product Details of [ 124-07-2 ]

CAS No. :	124-07-2	MDL No. :	MFCD00004429
Formula :	C₈H₁₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWZKQHOCKIZLMA-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	379
Synonyms :	Caprylic acid;C8:0 Fatty acid;Octylic acid;Octoic acid;Octic acid;Caprylsaeure	Chemical Name :	n-Octanoic Acid

Calculated chemistry of [ 124-07-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.34
TPSA :	37.3 ?2

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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.793 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0457 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.3 mg/ml ; 0.00899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 124-07-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 124-07-2 ]

* 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 [ 124-07-2 ]
Downstream synthetic route of [ 124-07-2 ]

[ 124-07-2 ] Synthesis Path-Upstream 1~2

1
[ 124-07-2 ]
[ 116783-26-7 ]

Reference： [1] Advanced Synthesis and Catalysis, 2019,

2
[ 124-07-2 ]
[ 491833-28-4 ]
[ 491833-29-5 ]

Reference： [1] Patent: WO2017/68496, 2017, A1, . Location in patent: Page/Page column 33; 34; 35

[ 124-07-2 ] Synthesis Path-Downstream 1~10

1
[ 811434-05-6 ]
Fmoc-Ala-O-Wang resin [ No CAS ]
[ 124-07-2 ]
[ 35661-60-0 ]
[ 86123-10-6 ]
[ 125238-99-5 ]
[ 117872-75-0 ]
C₁₀₁H₁₂₇Cl₅N₁₆O₂₃ [ No CAS ]