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CAS 116026-93-8 TERT-BUTYL 3-FORMYLPYRIDIN-4-YLCARBAMATE molecular structure lightbox
CAS RN: 116026-93-8

TERT-BUTYL 3-FORMYLPYRIDIN-4-YLCARBAMATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250210 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-016101
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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: 5g
  • 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 116026-93-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

116026-93-8 / tert-butyl N-(3-formyl-4-pyridinyl)carbamate

tert-Butyl (3-formylpyridin-4-yl)carbamate | tert-Butyl 3-formylpyridin-4-ylcarbamate | Tert-butyl N-(3-formylpyridin-4-yl)carbamate

Standard CAS: 116026-93-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116026-93-8
Multi CAS
Yes
Molecular Formula
C11H14N2O3
Molecular Weight
222.240000
Exact Mass
222.100442
SMILES
CC(C)(C)OC(=O)NC1=C(C=NC=C1)C=O
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
InChIKey
UFWCFTNUYXZYKE-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-formylpyridin-4-yl)carbamate tert-Butyl 3-formylpyridin-4-ylcarbamate Tert-butyl N-(3-formylpyridin-4-yl)carbamate MFCD01860246 (3-FORMYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.48
TPSA
68.29

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
1.4
Consensus LogP
1.87
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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