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: ≥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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2215-21-6 / 2-hydroxy-3,5-di(propan-2-yl)benzoic acid
Basic Information
CAS
2215-21-6
Multi CAS
No
Molecular Formula
C13H18O3
Molecular Weight
222.280000
Exact Mass
222.125594
SMILES
CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C
InChI
InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)
InChIKey
XUFUYOGWFZSHGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.24
TPSA
57.53
LogP / Solubility
WLOGP
3.34
MLOGP
2.94
XLogP3
5.5
Consensus LogP
3.93
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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