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CAS 2377607-09-3 Methyl 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamido}acetate molecular structure lightbox
CAS RN: 2377607-09-3

Methyl 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamido}acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2377607-09-3
  • Purity/Analytical Methods: >99.0%
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2377607-09-3 / methyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetate

Standard CAS: 2377607-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2377607-09-3
Multi CAS
No
Molecular Formula
C16H22BNO5
Molecular Weight
319.200000
Exact Mass
319.159103
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NCC(=O)OC
InChI
InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)12-8-6-11(7-9-12)14(20)18-10-13(19)21-5/h6-9H,10H2,1-5H3,(H,18,20)
InChIKey
IIGSNCMXRQFHAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.51
TPSA
73.86

LogP / Solubility

WLOGP
0.89
MLOGP
0.8
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-4.04

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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