CAS RN: 184098-19-9
3-(2-methyl-1h-imidazol-1-yl)aniline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS184098-19-9
- Purity/Analytical Methods: >99.0%
184098-19-9 / 3-(2-methylimidazol-1-yl)aniline
Basic Information
CAS
184098-19-9
Multi CAS
No
Molecular Formula
C10H11N3
Molecular Weight
173.210000
Exact Mass
173.095297
SMILES
CC1=NC=CN1C2=CC=CC(=C2)N
InChI
InChI=1S/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
InChIKey
ZDHNDCMKVXWWLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.71
TPSA
43.84
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.4
Consensus LogP
1.57
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-2.52
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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