CAS RN: 1368659-13-5
N-Methyl-4-(oxazol-2-yl)aniline
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1368659-13-5
- Purity/Analytical Methods: >99.0%
1368659-13-5 / N-methyl-4-(1,3-oxazol-2-yl)aniline
Basic Information
CAS
1368659-13-5
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CNC1=CC=C(C=C1)C2=NC=CO2
InChI
InChI=1S/C10H10N2O/c1-11-9-4-2-8(3-5-9)10-12-6-7-13-10/h2-7,11H,1H3
InChIKey
LOWRUXVQYUJGLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.49
TPSA
38.06
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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