CAS RN: 556-18-3
4-Aminobenzaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS556-18-3
- Purity/Analytical Methods: >99.0%
556-18-3 / 4-aminobenzaldehyde
Basic Information
CAS
556-18-3
Multi CAS
No
Molecular Formula
C7H7NO
Molecular Weight
121.140000
Exact Mass
121.052764
InChI
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
InChIKey
VATYWCRQDJIRAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.24
TPSA
43.09
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-2.69
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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