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CAS 1026796-02-0 1-Methylpyrazole-4-boronic acid,HCl molecular structure lightbox
CAS RN: 1026796-02-0

1-Methylpyrazole-4-boronic acid,HCl

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5 package records2 with current stock1 grade group
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Batchno.20260109 10g Out of stock Inquiry
Batchno.20250122 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS1026796-02-0
  • Purity/Analytical Methods: >99.0%
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1026796-02-0 / (1-methylpyrazol-4-yl)boronic acid;hydrochloride

(1-Methyl-1H-pyrazol-4-yl)boronic acid hydrochloride | 1-Methylpyrazole-4-boronic acid, HCl | 1-Methyl-1H-pyrazole-4-boronic acid hydrochloride

Standard CAS: 1026796-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026796-02-0
Multi CAS
No
Molecular Formula
C4H8BClN2O2
Molecular Weight
162.380000
Exact Mass
162.036735
SMILES
B(C1=CN(N=C1)C)(O)O.Cl
InChI
InChI=1S/C4H7BN2O2.ClH/c1-7-3-4(2-6-7)5(8)9;/h2-3,8-9H,1H3;1H
InChIKey
YFPLZINTZVVVJM-UHFFFAOYSA-N
Synonyms
(1-Methyl-1H-pyrazol-4-yl)boronic acid hydrochloride 1-Methylpyrazole-4-boronic acid, HCl 1-Methyl-1H-pyrazole-4-boronic acid hydrochloride MFCD09972098 1-Methylpyrazole-4-boronic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
40.28
TPSA
58.28

LogP / Solubility

WLOGP
-1.48
MLOGP
-1.31
XLogP3
-1.48
Consensus LogP
-1.42
Log S (ESOL)
-0.22
Class (ESOL)
Very soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.39
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-4.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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