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CAS 763120-55-4 3-Pyrrolylboronic acid molecular structure lightbox
CAS RN: 763120-55-4

3-Pyrrolylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 25mg Out of stock 5-7 business days Inquiry
  • Product code: LINP889785
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763120-55-4 / 1H-pyrrol-3-ylboronic acid

Standard CAS: 763120-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
763120-55-4
Multi CAS
No
Molecular Formula
BC4H6NO2
Molecular Weight
110.910000
Exact Mass
111.049159
InChI
InChI=1S/C4H6BNO2/c7-5(8)4-1-2-6-3-4/h1-3,6-8H
InChIKey
ZITITTQOWAPHDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
30.62
TPSA
56.25

LogP / Solubility

WLOGP
-1.31
MLOGP
-1.16
XLogP3
-1.31
Consensus LogP
-1.26
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
0.47
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.58
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)
-4.32

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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