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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
2486-02-4 / 3-methylbutyl 3,4,5-trihydroxybenzoate
Basic Information
CAS
2486-02-4
Multi CAS
No
Molecular Formula
C12H16O5
Molecular Weight
240.250000
Exact Mass
240.099774
SMILES
CC(C)CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C12H16O5/c1-7(2)3-4-17-12(16)8-5-9(13)11(15)10(14)6-8/h5-7,13-15H,3-4H2,1-2H3
InChIKey
YBMTWYWCLVMFFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
61.17
TPSA
86.99
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.8
Consensus LogP
2.19
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 50687-62-2
- Product Code: ICTH0825
- Purity/Analytical method: >99.0%(GC)
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