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: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
135546-15-5 / 3,5-ditert-butyl-2-methoxybenzaldehyde
Basic Information
CAS
135546-15-5
Multi CAS
No
Molecular Formula
C16H24O2
Molecular Weight
248.360000
Exact Mass
248.177630
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OC)C=O
InChI
InChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-17)14(18-7)13(9-12)16(4,5)6/h8-10H,1-7H3
InChIKey
SWCHIZAAFNBZED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
75.78
TPSA
26.3
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.7
Consensus LogP
4.14
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-1.32
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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