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CAS 1196156-55-4 tert-Butyl 6-forMylpyridin-3-ylcarbaMate molecular structure lightbox
CAS RN: 1196156-55-4

tert-Butyl 6-forMylpyridin-3-ylcarbaMate

  • Product code: SSC-020276
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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: ≥95%
  • 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 1196156-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1196156-55-4 / tert-butyl N-(6-formyl-3-pyridinyl)carbamate

tert-Butyl (6-formylpyridin-3-yl)carbamate | TERT-BUTYL 6-FORMYLPYRIDIN-3-YLCARBAMATE | MFCD13190064

Standard CAS: 1196156-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196156-55-4
Multi CAS
No
Molecular Formula
C11H14N2O3
Molecular Weight
222.240000
Exact Mass
222.100442
SMILES
CC(C)(C)OC(=O)NC1=CN=C(C=C1)C=O
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-4-5-9(7-14)12-6-8/h4-7H,1-3H3,(H,13,15)
InChIKey
YIMQDCYUTZLZBH-UHFFFAOYSA-N
Synonyms
tert-Butyl (6-formylpyridin-3-yl)carbamate TERT-BUTYL 6-FORMYLPYRIDIN-3-YLCARBAMATE MFCD13190064 tert-butyl N-(6-formyl-3-pyridyl)carbamate 1,1-Dimethylethyl N-(6-formyl-3-pyridinyl)carbamate

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
1.2
Consensus LogP
1.8
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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