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CAS 2225172-95-0 5-(Pyrrolidino)thiophene-2-boronic acid molecular structure lightbox
CAS RN: 2225172-95-0

5-(Pyrrolidino)thiophene-2-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: LINP890034
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2225172-95-0 / (5-pyrrolidin-1-ylthiophen-2-yl)boronic acid

Standard CAS: 2225172-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225172-95-0
Multi CAS
No
Molecular Formula
C8H12BNO2S
Molecular Weight
197.070000
Exact Mass
197.068180
SMILES
B(C1=CC=C(S1)N2CCCC2)(O)O
InChI
InChI=1S/C8H12BNO2S/c11-9(12)7-3-4-8(13-7)10-5-1-2-6-10/h3-4,11-12H,1-2,5-6H2
InChIKey
DVFAGGZTAQHGNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.59
TPSA
43.7

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
0.03
Consensus LogP
0.03
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.2
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)
-3.9

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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