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CAS 116026-99-4 (2-FORMYL-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 116026-99-4

(2-FORMYL-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-016104
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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 116026-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

116026-99-4 / tert-butyl N-(2-formyl-3-pyridinyl)carbamate

Tert-butyl N-(2-formylpyridin-3-yl)carbamate | RefChem:895702 | 802-554-6

Standard CAS: 116026-99-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116026-99-4
Multi CAS
Yes
Molecular Formula
C11H14N2O3
Molecular Weight
222.240000
Exact Mass
222.100442
SMILES
CC(C)(C)OC(=O)NC1=C(N=CC=C1)C=O
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(8)7-14/h4-7H,1-3H3,(H,13,15)
InChIKey
AHTZIHDCJWVLKK-UHFFFAOYSA-N
Synonyms
Tert-butyl N-(2-formylpyridin-3-yl)carbamate RefChem:895702 802-554-6 tert-Butyl (2-formylpyridin-3-yl)carbamate (2-Formyl-pyridin-3-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
1.8
Consensus LogP
2
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (95.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501

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