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CAS 1073353-59-9 4-(Furfurylaminocarbonyl)benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1073353-59-9

4-(Furfurylaminocarbonyl)benzeneboronic acid pinacol ester

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  • Product code: starshine_CAS1073353-59-9
  • Purity/Analytical Methods: >99.0%
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1073353-59-9 / N-(furan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

[4-(Furfurylamino-1-carbonyl)phenyl] boronic acid pinacol ester | (4-(Furfurylamino-1-carbonyl)phenyl) boronic acid pinacol ester | RefChem:402237

Standard CAS: 1073353-59-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073353-59-9
Multi CAS
Yes
Molecular Formula
C18H22BNO4
Molecular Weight
327.200000
Exact Mass
327.164188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NCC3=CC=CO3
InChI
InChI=1S/C18H22BNO4/c1-17(2)18(3,4)24-19(23-17)14-9-7-13(8-10-14)16(21)20-12-15-6-5-11-22-15/h5-11H,12H2,1-4H3,(H,20,21)
InChIKey
ZNYVQYJVECCENX-UHFFFAOYSA-N
Synonyms
[4-(Furfurylamino-1-carbonyl)phenyl] boronic acid pinacol ester (4-(Furfurylamino-1-carbonyl)phenyl) boronic acid pinacol ester RefChem:402237 806-659-8 N-(furan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.04
TPSA
60.7

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
2.51
Consensus LogP
2.41
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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