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CAS 1123661-15-3 8-(Phenylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene molecular structure lightbox
CAS RN: 1123661-15-3

8-(Phenylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260506 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1123661-15-3
  • Purity/Analytical Methods: >99.0%
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1123661-15-3 / 8-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene

Standard CAS: 1123661-15-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1123661-15-3
Multi CAS
Yes
Molecular Formula
C20H28BNO2
Molecular Weight
325.300000
Exact Mass
325.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3CCC(C2)N3CC4=CC=CC=C4
InChI
InChI=1S/C20H28BNO2/c1-19(2)20(3,4)24-21(23-19)16-12-17-10-11-18(13-16)22(17)14-15-8-6-5-7-9-15/h5-9,12,17-18H,10-11,13-14H2,1-4H3
InChIKey
AQWMRAYHNZESJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
97.58
TPSA
21.7

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.98
Consensus LogP
3.83
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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