CAS RN: 13936-01-1
1,3-Indandione, 2-(3,5-di-tert-butylphenyl)-
- Product code: SSC-049930
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
13936-01-1 / 2-(3,5-ditert-butylphenyl)indene-1,3-dione
Basic Information
CAS
13936-01-1
Multi CAS
No
Molecular Formula
C23H26O2
Molecular Weight
334.400000
Exact Mass
334.193280
SMILES
CC(C)(C)C1=CC(=CC(=C1)C2C(=O)C3=CC=CC=C3C2=O)C(C)(C)C
InChI
InChI=1S/C23H26O2/c1-22(2,3)15-11-14(12-16(13-15)23(4,5)6)19-20(24)17-9-7-8-10-18(17)21(19)25/h7-13,19H,1-6H3
InChIKey
ITVMYFGQCMFWIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
101.69
TPSA
34.14
LogP / Solubility
WLOGP
5.44
MLOGP
4.81
XLogP3
6.2
Consensus LogP
5.48
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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