CAS RN: 189181-53-1
(E)-6-(4-Hydroxy-3-Methoxyphenyl)hex-5-ene-2,4-dione
- Product code: SSC-088296
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 | Beijing | Inquiry |
189181-53-1 / (E)-6-(4-hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione
Basic Information
CAS
189181-53-1
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
CC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C13H14O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h3-6,8,16H,7H2,1-2H3/b5-3+
InChIKey
SQDOMQCCCHMXBP-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64
TPSA
63.6
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
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)
-2.76
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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