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CAS 209959-28-4 Di-tert-Butyl 5-bromopyridin-2-ylimidodicarbonate molecular structure lightbox
CAS RN: 209959-28-4

Di-tert-Butyl 5-bromopyridin-2-ylimidodicarbonate

  • Product code: SSC-099831
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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 209959-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

209959-28-4 / tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Standard CAS: 209959-28-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209959-28-4
Multi CAS
No
Molecular Formula
C15H21BrN2O4
Molecular Weight
373.240000
Exact Mass
372.068470
SMILES
CC(C)(C)OC(=O)N(C1=NC=C(C=C1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H21BrN2O4/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-8-7-10(16)9-17-11/h7-9H,1-6H3
InChIKey
AVJZDKRYPXHWDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
86.88
TPSA
68.73

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
3.8
Consensus LogP
4.11
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
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
Yes
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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