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CAS 1044851-76-4 1-Methyl-1H-pyrazole-5-boronic acid neopentyl glycol ester molecular structure lightbox
CAS RN: 1044851-76-4

1-Methyl-1H-pyrazole-5-boronic acid neopentyl glycol ester

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Batchno.20250405 1g In stock Inquiry
Batchno.20250917 250mg In stock Inquiry
  • Product code: starshine_CAS1044851-76-4
  • Purity/Analytical Methods: >99.0%
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1044851-76-4 / 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole

5-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-1-METHYL-1H-PYRAZOLE | 1-METHYL-1H-PYRAZOLE-5-BORONIC ACID NEOPENTYL GLYCOL ESTER | 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole

Standard CAS: 1044851-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1044851-76-4
Multi CAS
No
Molecular Formula
C9H15BN2O2
Molecular Weight
194.040000
Exact Mass
194.122658
SMILES
B1(OCC(CO1)(C)C)C2=CC=NN2C
InChI
InChI=1S/C9H15BN2O2/c1-9(2)6-13-10(14-7-9)8-4-5-11-12(8)3/h4-5H,6-7H2,1-3H3
InChIKey
GJNNJJRONITJEY-UHFFFAOYSA-N
Synonyms
5-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-1-METHYL-1H-PYRAZOLE 1-METHYL-1H-PYRAZOLE-5-BORONIC ACID NEOPENTYL GLYCOL ESTER 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole MFCD07777079 1-Methyl-1H-pyrazole-5-boronic acid, neopentyl glycol ester

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
54.28
TPSA
36.28

LogP / Solubility

WLOGP
0.19
MLOGP
0.16
XLogP3
0.19
Consensus LogP
0.18
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble

ADME

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)
-3.77

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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