CAS RN: 119600-38-3
6-(4-Methoxyphenyl)-4,6-dioxohexanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251012 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS119600-38-3
- Purity/Analytical Methods: >99.0%
119600-38-3 / 6-(4-methoxyphenyl)-4,6-dioxohexanoic acid
6-(4-Methoxyphenyl)-4,6-dioxohexanoic acid | Benzenehexanoic acid, 4-methoxy-gamma,epsilon-dioxo- | 6-(4-Methoxyphenyl)-4,6-dioxohexanoicacid
Basic Information
CAS
119600-38-3
Multi CAS
Yes
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)CCC(=O)O
InChI
InChI=1S/C13H14O5/c1-18-11-5-2-9(3-6-11)12(15)8-10(14)4-7-13(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKey
YGALNQCDTCUKIC-UHFFFAOYSA-N
Synonyms
6-(4-Methoxyphenyl)-4,6-dioxohexanoic acid
Benzenehexanoic acid, 4-methoxy-gamma,epsilon-dioxo-
6-(4-Methoxyphenyl)-4,6-dioxohexanoicacid
DTXSID90562001
MFCD19327627
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.82
TPSA
80.67
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
1.2
Consensus LogP
1.47
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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