Home Cart 0 Sign in  
X

[ CAS No. 18719-24-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 18719-24-9
Chemical Structure| 18719-24-9
Chemical Structure| 18719-24-9
Structure of 18719-24-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 18719-24-9 ]

Related Doc. of [ 18719-24-9 ]

Alternatived Products of [ 18719-24-9 ]

Product Details of [ 18719-24-9 ]

CAS No. :18719-24-9 MDL No. :MFCD02258724
Formula : C8H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OZYYQTRHHXLTKX-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :543977
Synonyms :

Calculated chemistry of [ 18719-24-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.87
TPSA : 37.3 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.61 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -2.66
Solubility : 0.312 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.85 mg/ml ; 0.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 18719-24-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501 UN#:3265
Hazard Statements:H302-H314-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18719-24-9 ]

* 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 [ 18719-24-9 ]
  • Downstream synthetic route of [ 18719-24-9 ]

[ 18719-24-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 18719-24-9 ]
  • [ 17696-11-6 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogen bromide; dibenzoyl peroxide In water; toluene (i)
A 1,000-ml three-necked flask equipped with hydrogen bromide inlet, thermometer and stirrer was charged with 100 g (0.7 mole) of 7-octenoic acid obtained in (2) above, 1 g of benzoyl peroxide and 600 ml of toluene.
While maintaining the inside temperature at 5° C., hydrogen bromide was introduced with stirring at a rate of 20 liters per hour over 2 hours.
The liquid reaction mixture was then washed with 100 ml of 0.1N aqueous sodium thiosulfate solution and 100 ml of water and then the toluene was distilled off.
The residue was recrystallized from petroleum ether to give 143.6 g of 8-bromocaprylic acid (m.p. 35°-37° C.).
The yield was thus 92percent based on the charged 7-octenoic acid.
Reference: [1] Patent: US4510331, 1985, A,
  • 2
  • [ 18719-24-9 ]
  • [ 17696-11-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 18719-24-9 ]

Alkenes

Chemical Structure| 591-80-0

[ 591-80-0 ]

Pent-4-enoic acid

Similarity: 0.95

Chemical Structure| 4494-16-0

[ 4494-16-0 ]

Octadec-9-enedioic acid

Similarity: 0.90

Chemical Structure| 112-86-7

[ 112-86-7 ]

(Z)-Docos-13-enoic acid

Similarity: 0.90

Chemical Structure| 99-67-2

[ 99-67-2 ]

2-Allylpent-4-enoic acid

Similarity: 0.83

Chemical Structure| 1614-73-9

[ 1614-73-9 ]

Cyclohept-4-enecarboxylic acid

Similarity: 0.76

Aliphatic Chain Hydrocarbons

Chemical Structure| 591-80-0

[ 591-80-0 ]

Pent-4-enoic acid

Similarity: 0.95

Chemical Structure| 4494-16-0

[ 4494-16-0 ]

Octadec-9-enedioic acid

Similarity: 0.90

Chemical Structure| 112-86-7

[ 112-86-7 ]

(Z)-Docos-13-enoic acid

Similarity: 0.90

Chemical Structure| 111-16-0

[ 111-16-0 ]

Heptanedioic acid

Similarity: 0.84

Chemical Structure| 124-07-2

[ 124-07-2 ]

n-Octanoic Acid

Similarity: 0.84

Carboxylic Acids

Chemical Structure| 591-80-0

[ 591-80-0 ]

Pent-4-enoic acid

Similarity: 0.95

Chemical Structure| 4494-16-0

[ 4494-16-0 ]

Octadec-9-enedioic acid

Similarity: 0.90

Chemical Structure| 112-86-7

[ 112-86-7 ]

(Z)-Docos-13-enoic acid

Similarity: 0.90

Chemical Structure| 111-16-0

[ 111-16-0 ]

Heptanedioic acid

Similarity: 0.84

Chemical Structure| 124-07-2

[ 124-07-2 ]

n-Octanoic Acid

Similarity: 0.84