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CAS 157071-50-6 tert-Butyl 2-(2-Pyrrolyl)acetate molecular structure lightbox
CAS RN: 157071-50-6

tert-Butyl 2-(2-Pyrrolyl)acetate

  • Product code: SSC-066248
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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 157071-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

157071-50-6 / tert-butyl 2-(1H-pyrrol-2-yl)acetate

Standard CAS: 157071-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157071-50-6
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
SMILES
CC(C)(C)OC(=O)CC1=CC=CN1
InChI
InChI=1S/C10H15NO2/c1-10(2,3)13-9(12)7-8-5-4-6-11-8/h4-6,11H,7H2,1-3H3
InChIKey
RVUDXGMATWSJLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.34
TPSA
42.09

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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