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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1830-94-0 / ethyl (Z)-2-acetyl-3-hydroxybut-2-enoate
Basic Information
CAS
1830-94-0
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
CCOC(=O)/C(=C(/C)\O)/C(=O)C
InChI
InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h9H,4H2,1-3H3/b7-5-
InChIKey
XTKVCFFCPAEWEC-ALCCZGGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.64
TPSA
63.6
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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1-(3,4-DIMETHOXY-PHENYL)-PROPAN-1-ONE
- CAS RN: 1835-04-7
- Product Code: starshine_CAS1835-04-7
- Purity/Analytical method: >99.0%
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