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CAS 1356068-52-4 2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile molecular structure lightbox
CAS RN: 1356068-52-4

2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260110 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1356068-52-4
  • Purity/Analytical Methods: >99.0%
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1356068-52-4 / 2-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

Standard CAS: 1356068-52-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356068-52-4
Multi CAS
No
Molecular Formula
C16H22BN3O2
Molecular Weight
299.200000
Exact Mass
299.180507
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N3CCCC3)C#N
InChI
InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13-9-12(10-18)14(19-11-13)20-7-5-6-8-20/h9,11H,5-8H2,1-4H3
InChIKey
YCEOZTZRGDGDKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.12
TPSA
58.38

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-3.23

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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