[ CAS No. 126689-00-7 ] {[proInfo.proName]}

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2D 3D

Structure of 126689-00-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 126689-00-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 126689-00-7 ]

SDS Specification

Alternatived Products of [ 126689-00-7 ]

Product Details of [ 126689-00-7 ]

CAS No. :	126689-00-7	MDL No. :	MFCD09842762
Formula :	C₁₀H₁₉BO₂	Boiling Point :	No data available
Linear Structure Formula :	((CH₃)₄BO₂C₂)CHC(CH₃)₂	InChI Key :	LWXHOCHDERDUID-UHFFFAOYSA-N
M.W :	182.07	Pubchem ID :	15148447
Synonyms :

Calculated chemistry of [ 126689-00-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.65
TPSA :	18.46 Å²

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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.334 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.2 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.826 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Safety of [ 126689-00-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 126689-00-7 ]

* 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 [ 126689-00-7 ]

[ 126689-00-7 ] Synthesis Path-Downstream 1~1

1
[ 885521-46-0 ]
[ 126689-00-7 ]
3-(2-methylprop-1-en-1-yl)-1H-indazole-5-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃; for 3h;Inert atmosphere;	Into a 250 mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed 3-iodo-1 H-indazole-5-carboxylic acid (2.00 g, 6.94 mmol), 4,4,5,5- tetramethyl-2-(2-methylprop-1-en-1-yl)-1 ,3,2-dioxaborolane (1.90 g, 10.4 mmol), Pd(PPh3)4 (800 mg, 0.69 mmol), potassium carbonate (2.86 g, 20.7 mmol), dioxane (40 mL) and water (10 mL). The solution was stirred for 3 h at 90C. The pH value of the solution was adjusted to 6 with hydrogen chloride solution (10 %). The solids were collected by filtration. This resulted in 1.30 g (87%) of 3-(2-methylprop-1-en-1-yl)-1 H- indazole-5-carboxylic acid as a yellow solid.

Reference： [1]Patent: WO2016/26549,2016,A1 .Location in patent: Page/Page column 31-32

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Isomers

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents

Historical Records

Related Functional Groups of
[ 126689-00-7 ]

Organoboron

[ 154820-99-2 ]

2-(3,3-Dimethylbut-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.86

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(E)-2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol

Similarity: 0.82

[ 126726-62-3 ]

4,4,5,5-Tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane

Similarity: 0.78

[ 83947-56-2 ]

E-Phenylethenylboronic acid, pinacol ester

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[ 94242-85-0 ]

2,4,4,5,5-Pentamethyl-1,3,2-dioxaborolane

Similarity: 0.77

Alkenyls

[ 154820-99-2 ]

2-(3,3-Dimethylbut-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.86

[ 581802-26-8 ]

(E)-2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol

Similarity: 0.82

[ 126726-62-3 ]

4,4,5,5-Tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane

Similarity: 0.78

[ 83947-56-2 ]

E-Phenylethenylboronic acid, pinacol ester

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[ 1009307-13-4 ]

(E)-Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate

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P321
P322
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P342	If experiencing respiratory symptoms:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P411 + P235	Keep cool.
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H200	Unstable explosive
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 126689-00-7 ] {[proInfo.proName]}

Quality Control of [ 126689-00-7 ]

Related Doc. of [ 126689-00-7 ]

Product Details of [ 126689-00-7 ]

Calculated chemistry of [ 126689-00-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 126689-00-7 ]

Application In Synthesis of [ 126689-00-7 ]

[ 126689-00-7 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 126689-00-7 ]

Organoboron

Alkenyls

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 126689-00-7 ]