[ CAS No. 371766-08-4 ] {[proInfo.proName]}

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2D 3D

Structure of 371766-08-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 371766-08-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 371766-08-4 ]

SDS Specification

Alternatived Products of [ 371766-08-4 ]

Product Details of [ 371766-08-4 ]

CAS No. :	371766-08-4	MDL No. :	MFCD03839356
Formula :	C₉H₈BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKEYHBLSCGBBGU-UHFFFAOYSA-N
M.W :	172.98	Pubchem ID :	599474
Synonyms :		Chemical Name :	Isoquinolin-5-ylboronic acid

Calculated chemistry of [ 371766-08-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.57
TPSA :	53.35 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.53 mg/ml ; 0.00887 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.3 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.448 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 371766-08-4 ]

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

Application In Synthesis of [ 371766-08-4 ]

* 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 [ 371766-08-4 ]

[ 371766-08-4 ] Synthesis Path-Downstream 1~1

1
[ 262450-65-7 ]
[ 371766-08-4 ]
[ 1424869-70-4 ]

Yield	Reaction Conditions	Operation in experiment
81%	With bis-triphenylphosphine-palladium(II) chloride; caesium carbonate; In 1,4-dioxane; at 80℃; for 12h;Inert atmosphere;	To a 15 mL screw cap pressure vessel was added aldehyde 6 (0.450 g, 2.09 mmol), isoquinoline boronic acid (0.725 g, 4.18 mmol), Cs2CO3 (2.06g, 6.28 mmol), Pd(PPh3)2Cl2 (0.147 g, 0.20 mmol, 10% Pd), and anhydrous dioxane (5 mL). The mixture was stirred, degassed by purging with argon, sealed and placed in an 80 C oil bath for 12hrs (overnight). The dark colored mixture was cooled, diluted with ether (10 mL) and filtered through a pad of celite, rinsing with ether. The filtrate was concentrated and the residue purified by flash chromatography (SiO2 20g, 3:1 Hexanes / EtOAc) to afford the aldehyde 8 as a solid (0.445 mg, 81%). 1H NMR (500 MHz, CDCl3) delta 10.04 (s, 1H), 9.31 (s, 1H), 8.50 (d, J = 5.99 Hz, 1H), 8.02 (q, J = 3.87, 4.75 Hz, 1H), 7.68 - 7.64 (m, 3H), 7.56 (s, 1H), 7.48 (s, 1H), 7.28 (s, 1H), 3.93 (s, 3H); 13C NMR (125 MHz, CDCl3) delta 191.76, 160.32, 152.99, 143.75, 141.28, 138.03, 137.45, 133.80, 130.94, 128.86, 127.90, 126.78, 124.82, 122.72, 117.95, 111.55, 55.73; HRMS (DART, MH+) m/z 264.1024 (calculated for C17H14NO2, 264.1025).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1279 - 1284

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Isomers

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Related Functional Groups of
[ 371766-08-4 ]

Organoboron

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Isoquinolin-8-ylboronic acid

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Isoquinoline-4-boronic acid hydrochloride

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(4-(Pyridin-3-yl)phenyl)boronic acid

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[ 351422-72-5 ]

(3-(Pyridin-3-yl)phenyl)boronic acid

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Related Parent Nucleus of
[ 371766-08-4 ]

Isoquinolines

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Isoquinolin-8-ylboronic acid

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4-Isoquinolineboronic acid

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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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:
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[ CAS No. 371766-08-4 ] {[proInfo.proName]}

Quality Control of [ 371766-08-4 ]

Related Doc. of [ 371766-08-4 ]

Product Details of [ 371766-08-4 ]

Calculated chemistry of [ 371766-08-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 371766-08-4 ]

Application In Synthesis of [ 371766-08-4 ]

[ 371766-08-4 ] Synthesis Path-Downstream 1~1

Related Functional Groups of [ 371766-08-4 ]

Organoboron

Related Parent Nucleus of [ 371766-08-4 ]

Isoquinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 371766-08-4 ]

Related Parent Nucleus of
[ 371766-08-4 ]