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CAS 96187-76-7 1-(4-SEC-BUTYLPHENYL)PROPAN-1-ONE molecular structure lightbox
CAS RN: 96187-76-7

1-(4-SEC-BUTYLPHENYL)PROPAN-1-ONE

  • Product code: SSC-211921
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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: ≥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 96187-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

96187-76-7 / 1-(4-butan-2-ylphenyl)propan-1-one

Standard CAS: 96187-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96187-76-7
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
InChI
InChI=1S/C13H18O/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10H,4-5H2,1-3H3
InChIKey
VWABVQRCRFXTAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
59.77
TPSA
17.07

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
3.6
Consensus LogP
3.58
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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