CAS RN: 164391-52-0
5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)benzofuran-2(3H)-one
- Product code: SSC-071814
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
164391-52-0 / 5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
Basic Information
CAS
164391-52-0
Multi CAS
No
Molecular Formula
C24H30O2
Molecular Weight
350.500000
Exact Mass
350.224580
SMILES
CC1=C(C=C(C=C1)C2C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)OC2=O)C
InChI
InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
InChIKey
CYHYIIFODCKQNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
107.24
TPSA
26.3
LogP / Solubility
WLOGP
5.95
MLOGP
5.25
XLogP3
7.1
Consensus LogP
6.1
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
