CAS RN: 111881-78-8
6-(4-chlorophenyl)-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.20250306 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS111881-78-8
- Purity/Analytical Methods: >99.0%
111881-78-8 / 6-(4-chlorophenyl)-4,6-dioxohexanoic acid
6-(4-chlorophenyl)-4,6-dioxohexanoic acid | MFCD19329438 | 6-(4-chlorophenyl)-4,6-dioxo-hexanoic Acid
Basic Information
CAS
111881-78-8
Multi CAS
No
Molecular Formula
C12H11ClO4
Molecular Weight
254.660000
Exact Mass
254.034587
SMILES
C1=CC(=CC=C1C(=O)CC(=O)CCC(=O)O)Cl
InChI
InChI=1S/C12H11ClO4/c13-9-3-1-8(2-4-9)11(15)7-10(14)5-6-12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKey
PXNQAEKERWTPQO-UHFFFAOYSA-N
Synonyms
6-(4-chlorophenyl)-4,6-dioxohexanoic acid
MFCD19329438
6-(4-chlorophenyl)-4,6-dioxo-hexanoic Acid
SCHEMBL5376417
PXNQAEKERWTPQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.28
TPSA
71.44
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.61
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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