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CAS 1972612-55-7 5-(Diethylamino)thiophene-2-boronic acid molecular structure lightbox
CAS RN: 1972612-55-7

5-(Diethylamino)thiophene-2-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: LIND889980
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1972612-55-7 / [5-(diethylamino)thiophen-2-yl]boronic acid

Standard CAS: 1972612-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1972612-55-7
Multi CAS
No
Molecular Formula
C8H14BNO2S
Molecular Weight
199.080000
Exact Mass
199.083830
SMILES
B(C1=CC=C(S1)N(CC)CC)(O)O
InChI
InChI=1S/C8H14BNO2S/c1-3-10(4-2)8-6-5-7(13-8)9(11)12/h5-6,11-12H,3-4H2,1-2H3
InChIKey
UVUJHEPXYRQMNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.71
TPSA
43.7

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.27
Consensus LogP
0.26
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.74

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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