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CAS 1616388-38-5 Cyclopropyl(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)Methanone molecular structure lightbox
CAS RN: 1616388-38-5

Cyclopropyl(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)Methanone

  • Product code: SSC-069251
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1616388-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1616388-38-5 / cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

Standard CAS: 1616388-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616388-38-5
Multi CAS
No
Molecular Formula
C15H24BNO3
Molecular Weight
277.170000
Exact Mass
277.184924
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C(=O)C3CC3
InChI
InChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-9-17(10-8-12)13(18)11-5-6-11/h7,11H,5-6,8-10H2,1-4H3
InChIKey
NYESTZADXNFZMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.09
TPSA
38.77

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.19
Consensus LogP
2.1
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.86

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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