[email protected]
CAS 1218790-81-8 Ethyl (3-boronophenylcarbonyl)piperidine-3-carboxylate molecular structure lightbox
CAS RN: 1218790-81-8

Ethyl (3-boronophenylcarbonyl)piperidine-3-carboxylate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250101 250mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1218790-81-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1218790-81-8 / [3-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]boronic acid

Standard CAS: 1218790-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218790-81-8
Multi CAS
No
Molecular Formula
C15H20BNO5
Molecular Weight
305.140000
Exact Mass
305.143453
SMILES
B(C1=CC(=CC=C1)C(=O)N2CCCC(C2)C(=O)OCC)(O)O
InChI
InChI=1S/C15H20BNO5/c1-2-22-15(19)12-6-4-8-17(10-12)14(18)11-5-3-7-13(9-11)16(20)21/h3,5,7,9,12,20-21H,2,4,6,8,10H2,1H3
InChIKey
ADLXIBSCIGGNHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.53
TPSA
87.07

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.18
XLogP3
-0.22
Consensus LogP
-0.21
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

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
3

Customers Also Viewed

Get In Touch

Contact Us