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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
28994-41-4 / 2-benzylphenol
Basic Information
CAS
28994-41-4
Multi CAS
Yes
Molecular Formula
C13H12O
Molecular Weight
184.230000
Exact Mass
184.088815
InChI
InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey
CDMGNVWZXRKJNS-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid or crystals; mp = 20.2-20.9 deg C; [Merck Index] Light brown crystalline solid; mp = 50-54 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.35
TPSA
20.23
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
3.6
Consensus LogP
3.07
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
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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6-tert-Butyl-2,4-xylenol
- CAS RN: 1879-09-0
- Product Code: ICTB0903
- Purity/Analytical method: >97.0%(GC)
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