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CAS 2096331-96-1 1-Butylpyrazole-4-boronic acid molecular structure lightbox
CAS RN: 2096331-96-1

1-Butylpyrazole-4-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2096331-96-1
  • Purity/Analytical Methods: >99.0%
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2096331-96-1 / (1-butylpyrazol-4-yl)boronic acid

Standard CAS: 2096331-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-96-1
Multi CAS
No
Molecular Formula
C7H13BN2O2
Molecular Weight
168.000000
Exact Mass
168.107008
SMILES
B(C1=CN(N=C1)CCCC)(O)O
InChI
InChI=1S/C7H13BN2O2/c1-2-3-4-10-6-7(5-9-10)8(11)12/h5-6,11-12H,2-4H2,1H3
InChIKey
WJUJWRDQDMVDAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.96
TPSA
58.28

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.56
XLogP3
-0.64
Consensus LogP
-0.61
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.2

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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