CAS RN: 1339729-30-4
Benzenamine, N-methyl-3-(2-methyl-4-thiazolyl)-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1339729-30-4
- Purity/Analytical Methods: >99.0%
1339729-30-4 / N-methyl-3-(2-methyl-1,3-thiazol-4-yl)aniline
Basic Information
CAS
1339729-30-4
Multi CAS
No
Molecular Formula
C11H12N2S
Molecular Weight
204.290000
Exact Mass
204.072120
SMILES
CC1=NC(=CS1)C2=CC(=CC=C2)NC
InChI
InChI=1S/C11H12N2S/c1-8-13-11(7-14-8)9-4-3-5-10(6-9)12-2/h3-7,12H,1-2H3
InChIKey
FYJKADIDHIYTMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.83
TPSA
24.92
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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