CAS RN: 60656-87-3
(Benzyloxy)acetaldehyde (stabilized with Catechol)
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTB2481
- Purity/Analytical Methods: >95.0%(GC)
60656-87-3 / 2-phenylmethoxyacetaldehyde
Basic Information
CAS
60656-87-3
Multi CAS
Yes
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
InChI
InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKey
NFNOAHXEQXMCGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
42.16
TPSA
26.3
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.64
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
