Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 0.1g, 0.25g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 2 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
| 0.25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
4910-04-7 / 3-tert-butyl-4-hydroxybenzonitrile
Basic Information
CAS
4910-04-7
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
InChI
InChI=1S/C11H13NO/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-6,13H,1-3H3
InChIKey
WOQNZPYFQSOAJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.52
TPSA
44.02
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
2.9
Consensus LogP
2.57
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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