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 | Shanghai | Inquiry |
2006278-08-4 / 2-(3-hydroxy-4-propoxyphenyl)acetic acid
Basic Information
CAS
2006278-08-4
Multi CAS
No
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
CCCOC1=C(C=C(C=C1)CC(=O)O)O
InChI
InChI=1S/C11H14O4/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6,12H,2,5,7H2,1H3,(H,13,14)
InChIKey
RNDOKEQGAHDDAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.23
TPSA
66.76
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.72
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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