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[ CAS No. 30169-71-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 30169-71-2
Chemical Structure| 30169-71-2
Structure of 30169-71-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30169-71-2 ]

CAS No. :30169-71-2 MDL No. :
Formula : C7H15BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UDMVQMMUSQGSDO-UHFFFAOYSA-N
M.W : 142.00 Pubchem ID :286985
Synonyms :

Calculated chemistry of [ 30169-71-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.63
TPSA : 18.46 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.86 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -2.18
Solubility : 0.938 mg/ml ; 0.0066 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.21 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 30169-71-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:1993
Hazard Statements:H302-H312-H332-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 30169-71-2 ]

* 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.

  • Downstream synthetic route of [ 30169-71-2 ]

[ 30169-71-2 ] Synthesis Path-Downstream   1~13

  • 2
  • [ 29786-93-4 ]
  • [ 69190-60-9 ]
  • [ 30169-71-2 ]
YieldReaction ConditionsOperation in experiment
(i) THF, (ii) MeI; Multistep reaction;
  • 3
  • [ 30169-71-2 ]
  • [ 62930-34-1 ]
YieldReaction ConditionsOperation in experiment
With bromine In pentane Irradiation;
  • 4
  • [ 29786-93-4 ]
  • [ 1003-43-6 ]
  • [ 30169-71-2 ]
YieldReaction ConditionsOperation in experiment
In diethyl ether
  • 6
  • [ 593-71-5 ]
  • [ 30169-71-2 ]
  • [ 71-41-0 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; alkaline hydrogen peroxide 1.) THF, -78 deg C; room temperature, 1.5 h; Yield given. Multistep reaction;
YieldReaction ConditionsOperation in experiment
Oxidative Hydrolyse: ΔH;
YieldReaction ConditionsOperation in experiment
HO-(CH2)3-OH, CH3-(CH2)3-B(OH)2;
  • 9
  • [ 106-98-9 ]
  • [ 30169-71-2 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee EXAMPLE 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee To a stirred suspension of 9.26 g of diisopinocampheylborane (32.3 mmol) containing a slight excess of α-pinene (4.8 mmol) in tetrahydrofuran (30 mL) at -25° C. was added 35 mmol of cis-butene.
In tetrahydrofuran 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee Example 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee To a stirred suspension of 9.26 g of diisopinocampheylborane (32.3 mmol) containing a slight excess of α-pinene (4.8 mmol) in tetrahydrofuran (30mL) at -25°C was added 35 mmol of cis -butene.
  • 10
  • [ 30169-71-2 ]
  • [ 594-19-4 ]
  • [ 97782-84-8 ]
  • [ 91636-08-7 ]
YieldReaction ConditionsOperation in experiment
1: 82% 2: 4% In diethyl ether byproducts: LiCl; 1 equiv of tert-BuLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum;
  • 11
  • [ 30169-71-2 ]
  • [ 1888-75-1 ]
  • CH3(CH2)3B(CH(CH3)2)2 [ No CAS ]
  • [ 97782-86-0 ]
YieldReaction ConditionsOperation in experiment
1: 85% 2: 5% In diethyl ether byproducts: LiCl; 1 equiv of i-PrLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum;
  • 12
  • [ 30169-71-2 ]
  • [ 591-51-5 ]
  • [ 97782-85-9 ]
YieldReaction ConditionsOperation in experiment
92% In diethyl ether byproducts: LiCl; 1 equiv of PhLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum;
  • 13
  • [ 30169-71-2 ]
  • [ 917-54-4 ]
  • [ 97782-72-4 ]
  • [ 98276-20-1 ]
YieldReaction ConditionsOperation in experiment
1: 85% 2: 4% With hydrogenchloride In diethyl ether byproducts: LiCl; 2 equiv of MeLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in Et2O adding, warming to room temp., stirring for 15 min; the content was detd. by (11)B NMR spectrum;
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