CAS RN: 71209-71-7
4′-tert-Butylpropiophenone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-180870
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: 1ml
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1ml | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
71209-71-7 / 1-(4-tert-butylphenyl)propan-1-one
Basic Information
CAS
71209-71-7
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
InChI
InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
AQNYEAINONORRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.76
TPSA
17.07
LogP / Solubility
WLOGP
3.58
MLOGP
3.15
XLogP3
3.9
Consensus LogP
3.54
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
