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CAS 1162261-97-3 1-(Tert-Butoxycarbonyl)-1H-pyrazol-3-yl-Boronic acid molecular structure lightbox
CAS RN: 1162261-97-3

1-(Tert-Butoxycarbonyl)-1H-pyrazol-3-yl-Boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1162261-97-3
  • Purity/Analytical Methods: >99.0%
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1162261-97-3 / [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid

(1-(tert-Butoxycarbonyl)-1H-pyrazol-3-yl)boronic acid | MFCD07368046 | 1H-Pyrazole-1-carboxylic acid, 3-borono-, 1-(1,1-dimethylethyl) ester

Standard CAS: 1162261-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1162261-97-3
Multi CAS
No
Molecular Formula
C8H13BN2O4
Molecular Weight
212.010000
Exact Mass
212.096837
SMILES
B(C1=NN(C=C1)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-5-4-6(10-11)9(13)14/h4-5,13-14H,1-3H3
InChIKey
WYFZWYIHBPVOPY-UHFFFAOYSA-N
Synonyms
(1-(tert-Butoxycarbonyl)-1H-pyrazol-3-yl)boronic acid MFCD07368046 1H-Pyrazole-1-carboxylic acid, 3-borono-, 1-(1,1-dimethylethyl) ester (1-tert-Butoxycarbonylpyrazol-3-yl)boronic acid [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
53.68
TPSA
84.58

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very 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)
-4.48

Drug-likeness / Medicinal Chemistry

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

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