CAS RN: 22078-59-7
5-(3-CHLOROPHENYL)-2-FURALDEHYDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS22078-59-7
- Purity/Analytical Methods: >99.0%
22078-59-7 / 5-(3-chlorophenyl)furan-2-carbaldehyde
Basic Information
CAS
22078-59-7
Multi CAS
No
Molecular Formula
C11H7ClO2
Molecular Weight
206.620000
Exact Mass
206.013457
SMILES
C1=CC(=CC(=C1)Cl)C2=CC=C(O2)C=O
InChI
InChI=1S/C11H7ClO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
InChIKey
FIGLPGGFAIZKFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.54
TPSA
30.21
LogP / Solubility
WLOGP
3.41
MLOGP
3
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
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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