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CAS 1300115-16-5 2-Chloro-N-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide molecular structure lightbox
CAS RN: 1300115-16-5

2-Chloro-N-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251119 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINC905257
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1300115-16-5 / 2-chloro-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 1300115-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1300115-16-5
Multi CAS
No
Molecular Formula
C14H19BClNO3
Molecular Weight
295.570000
Exact Mass
295.114651
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)CCl
InChI
InChI=1S/C14H19BClNO3/c1-13(2)14(3,4)20-15(19-13)10-7-5-6-8-11(10)17-12(18)9-16/h5-8H,9H2,1-4H3,(H,17,18)
InChIKey
YDDAYVDRICSOLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.51
TPSA
47.56

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

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
1.5

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