CAS RN: 68282-49-5
2-Butyl-1H-imidazole-5-carboxaldehyde
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: ICTB4064
- Purity/Analytical Methods: >98.0%(GC)
68282-49-5 / 2-butyl-1H-imidazole-5-carbaldehyde
Basic Information
CAS
68282-49-5
Multi CAS
Yes
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
InChI
InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey
PTHGVOCFAZSNNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.59
TPSA
45.75
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.6
Consensus LogP
1.51
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
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)
-2.54
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
