[ CAS No. 1146616-03-6 ]

Name: 1146616-03-6|(1,3-Dimethyl-1H-pyrazol-4-yl)boronic acid|97%
Brand: Ambeed
SKU: A225574
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Quality Control of [ 1146616-03-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1146616-03-6 ]

Product Details of [ 1146616-03-6 ]

CAS No. :	1146616-03-6	MDL No. :	MFCD18250638
Formula :	C₅H₉BN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWUMSPVHWLBEHP-UHFFFAOYSA-N
M.W :	139.95 g/mol	Pubchem ID :	53216598
Synonyms :

Calculated chemistry of [ 1146616-03-6 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.28
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-1.59
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-1.75
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	26.6 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	70.5 mg/ml ; 0.504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	125.0 mg/ml ; 0.895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 1146616-03-6 ]

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 [ 1146616-03-6 ]

* 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 [ 1146616-03-6 ]

[ 1146616-03-6 ] Synthesis Path-Downstream 1~2

1
[ 1586044-82-7 ]
[ 1146616-03-6 ]
[ 1586040-90-5 ]

Yield	Reaction Conditions	Operation in experiment
		Example 254 5-amino-N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)thiazole-4-carboxamide 254 Following the procedure for Example 101 starting from tert-butyl N-[2-bromo-4-[[5-[(2S,5R,6R)-5-(tert-butoxycarbonylamino)-6-fluoro-oxepan-2-yl]-1-methyl-pyrazol-4-yl]carbamoyl]thiazol-5-yl]carbamate (Intermediate 88), and replacing 3,6-dihydro-2H-pyran-4-boronic acid pinacol ester with <strong>[1146616-03-6](1,3-dimethyl-1H-pyrazol-4-yl)boronic acid</strong> gave 254. 1H NMR (400 MHz, DMSO-d6) delta 9.15 (s, 1H), 7.84 (s, 1H), 7.65 (s, 1H), 7.25 (s, 2H), 5.00-4.73 (m, 2H), 4.16-3.89 (m, 2H), 3.78 (s, 3H), 3.72 (s, 3H), 3.22 (dd, J=25.0, 9.5 Hz, 1H), 2.56 (s, 3H), 2.10-2.01 (m, 1H), 1.90-1.71 (m, 3H), 1.66-1.58 (m, 1H). LCMS (ES+) m/z 449 (M+1).

Reference： [1]Patent: US2014/88117,2014,A1 .Location in patent: Page/Page column

2
[ 1586045-04-6 ]
[ 1146616-03-6 ]
[ 1586040-77-8 ]

Yield	Reaction Conditions	Operation in experiment
		Example 241 N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)thiazole-4-carboxamide 241 Following the procedure for Example 101 starting from tert-butyl ((3S,4R,7S)-7-(4-(2-bromothiazole-4-carboxamido)-1-methyl-1H-pyrazol-5-yl)-3-fluorooxepan-4-yl)carbamate (Intermediate 99), and replacing 3,6-dihydro-2H-pyran-4-boronic acid pinacol ester with <strong>[1146616-03-6](1,3-dimethyl-1H-pyrazol-4-yl)boronic acid</strong> gave 241. 1H NMR (400 MHz, DMSO-d6) delta 9.63 (s, 1H), 8.28 (s, 1H), 8.24 (s, 1H), 7.84 (s, 1H), 4.95-4.83 (m, 1H), 4.83-4.62 (m, 1H), 4.42-4.28 (m, 1H), 4.24-4.05 (m, 1H), 3.83 (s, 3H), 3.78 (s, 3H), 3.48 (dd, J=17.3, 8.4 Hz, 1H), 2.47 (s, 3H), 2.15-2.06 (m, 1H), 1.87 (d, J=14.4 Hz, 4H). LCMS (ES+) m/z 434 (M+1).

Reference： [1]Patent: US2014/88117,2014,A1 .Location in patent: Page/Page column

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