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CAS 1551553-85-5 3-Acetyl-2-isopropylpyridine molecular structure lightbox
CAS RN: 1551553-85-5

3-Acetyl-2-isopropylpyridine

  • Product code: SSC-064466
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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 1551553-85-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1551553-85-5 / 1-(2-propan-2-yloxy-3-pyridinyl)ethanone

Standard CAS: 1551553-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1551553-85-5
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CC(C)OC1=C(C=CC=N1)C(=O)C
InChI
InChI=1S/C10H13NO2/c1-7(2)13-10-9(8(3)12)5-4-6-11-10/h4-7H,1-3H3
InChIKey
LOOAHXGDWRARBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.01
TPSA
39.19

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.34

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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