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CAS 252663-48-2 4-(BUTYLAMINOCARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 252663-48-2

4-(BUTYLAMINOCARBONYL)PHENYLBORONIC ACID

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Batchno.20260411 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS252663-48-2
  • Purity/Analytical Methods: >99.0%
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252663-48-2 / [4-(butylcarbamoyl)phenyl]boronic acid

Standard CAS: 252663-48-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
252663-48-2
Multi CAS
Yes
Molecular Formula
C11H16BNO3
Molecular Weight
221.060000
Exact Mass
221.122324
InChI
InChI=1S/C11H16BNO3/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)12(15)16/h4-7,15-16H,2-3,8H2,1H3,(H,13,14)
InChIKey
YPXNMPMFCXGXPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.51
TPSA
69.56

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.1
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-4.14

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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