[ CAS No. 1310405-37-8 ] {[proInfo.proName]}

Name: 1310405-37-8|(1,3-Dimethyl-1H-indazol-6-yl)boronic acid|98%
Brand: Ambeed
SKU: A1145074
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2D 3D

Structure of 1310405-37-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1310405-37-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1310405-37-8 ]

SDS Specification

Alternatived Products of [ 1310405-37-8 ]

Product Details of [ 1310405-37-8 ]

CAS No. :	1310405-37-8	MDL No. :	MFCD12028657
Formula :	C₉H₁₁BN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOUSXGGKIFZVIQ-UHFFFAOYSA-N
M.W :	190.01	Pubchem ID :	44119494
Synonyms :

Calculated chemistry of [ 1310405-37-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.79
TPSA :	58.28 Å²

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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.98 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.9 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.36 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 1310405-37-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1310405-37-8 ]

* 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 [ 1310405-37-8 ]

[ 1310405-37-8 ] Synthesis Path-Downstream 1~2

1
[ 1310405-37-8 ]
ethyl (S)-2-(2-bromo-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)-2-(tert-butoxy)acetate [ No CAS ]
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(1,3-dimethyl-1H-indazol-6-yl)-5-methylbenzo[d]thiazol-6-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100.0℃; for 1.0h;Inert atmosphere; Sealed tube;	Example 75 Method AZ: Preparation of (S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(1,3-dimethyl-1H-indazol-6-yl)-5-methylbenzo[d]thiazol-6-yl)acetic acid (209) Preparation of (S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(1,3-dimethyl-1H-indazol-6-yl)-5-methylbenzo[d]thiazol-6-yl)acetate: To a vial flushed with argon was added (S)-ethyl 2-(2-bromo-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)-2-tert-butoxyacetate (100 mg, 0.202 mmol), <strong>[1310405-37-8]1,3-dimethyl-1H-indazol-6-ylboronic acid</strong> (76 mg, 0.4 mmol), Pd(PPh3)4 (23 mg, 20 mumol), and K2CO3 (83 mg, 0.6 mmol). De-gassed dioxane (1.6 mL) and water (0.4 mL) were then added, and the reaction was heated to 100 C. for 1 h. After cooling to 23 C., the reaction was filtered over a plug of Celite, concentrated, and purified by column chromatography (gradient 0 to 30% EtOAc in hexanes) to give the product. LCMS-ESI+: calc'd for C31H33ClN3O3S: 562.2 (M+H+). Found: 562.3 (M+H+). Preparation of (S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(1,3-dimethyl-1H-indazol-6-yl)-5-methylbenzo[d]thiazol-6-yl)acetic acid:

Reference： [1]Patent: US2013/281433,2013,A1 .Location in patent: Paragraph 1075

2
[ 1310405-37-8 ]
ethyl (S)-2-(2-bromo-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)-2-(tert-butoxy)acetate [ No CAS ]
[ 1471251-87-2 ]

Reference： [1]Patent: US2013/281433,2013,A1

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[ 1310405-37-8 ]

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H310	Fatal in contact with skin
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H312	Harmful in contact with skin
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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H371	May cause damage to organs
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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. 1310405-37-8 ] {[proInfo.proName]}

Quality Control of [ 1310405-37-8 ]

Related Doc. of [ 1310405-37-8 ]

Product Details of [ 1310405-37-8 ]

Calculated chemistry of [ 1310405-37-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1310405-37-8 ]

Application In Synthesis of [ 1310405-37-8 ]

[ 1310405-37-8 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 1310405-37-8 ]

Organoboron

Related Parent Nucleus of [ 1310405-37-8 ]

Indazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1310405-37-8 ]

Related Parent Nucleus of
[ 1310405-37-8 ]