CAS RN: 60456-77-1

4-(2-FURYL)BENZALDEHYDE

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7 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS60456-77-1
  • Purity/Analytical Methods: >99.0%
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60456-77-1 / 4-(furan-2-yl)benzaldehyde

Standard CAS: 60456-77-1 Multi CAS: No

Basic Information

CAS
60456-77-1
Multi CAS
No
Molecular Formula
C11H8O2
Molecular Weight
172.180000
Exact Mass
172.052429
InChI
InChI=1S/C11H8O2/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-8H
InChIKey
WBUXKMOCVYRVES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.53
TPSA
30.21

LogP / Solubility

WLOGP
2.76
MLOGP
2.42
XLogP3
2.1
Consensus LogP
2.43
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

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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