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 | Shenzhen | Inquiry |
21004-11-5 / 2,5-dimethoxyterephthalic acid
Basic Information
CAS
21004-11-5
Multi CAS
No
Molecular Formula
C10H10O6
Molecular Weight
226.180000
Exact Mass
226.047738
SMILES
COC1=CC(=C(C=C1C(=O)O)OC)C(=O)O
InChI
InChI=1S/C10H10O6/c1-15-7-3-6(10(13)14)8(16-2)4-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey
PXSHXQQBOGFGTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.46
TPSA
93.06
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-3.32
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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