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 |
2006277-38-7 / 2-(4-butoxy-3-hydroxyphenyl)acetic acid
Basic Information
CAS
2006277-38-7
Multi CAS
No
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
SMILES
CCCCOC1=C(C=C(C=C1)CC(=O)O)O
InChI
InChI=1S/C12H16O4/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
ROKPIYIGWJSUCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.85
TPSA
66.76
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.66
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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