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CAS 1073353-51-1 N-[2-HYDROXYETHYL]BENZAMIDE-4-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1073353-51-1

N-[2-HYDROXYETHYL]BENZAMIDE-4-BORONIC ACID, PINACOL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1073353-51-1
  • Purity/Analytical Methods: >99.0%
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1073353-51-1 / N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-(2-HYDROXYETHYLCARBAMOYL)PHENYLBORONIC ACID, PINACOL ESTER | N-(2-HYDROXYETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE | MFCD06795648

Standard CAS: 1073353-51-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073353-51-1
Multi CAS
Yes
Molecular Formula
C15H22BNO4
Molecular Weight
291.150000
Exact Mass
291.164188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NCCO
InChI
InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-5-11(6-8-12)13(19)17-9-10-18/h5-8,18H,9-10H2,1-4H3,(H,17,19)
InChIKey
LOKVHTSZMDAUEL-UHFFFAOYSA-N
Synonyms
4-(2-HYDROXYETHYLCARBAMOYL)PHENYLBORONIC ACID, PINACOL ESTER N-(2-HYDROXYETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE MFCD06795648 4-(2-Hydroxyethylcarbamoyl)phenylboronic acid pinacol ester SCHEMBL15648726

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.58
TPSA
67.79

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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