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CAS 1956341-17-5 5-(methylsulfonyl)quinolin-3-amine molecular structure lightbox
CAS RN: 1956341-17-5

5-(methylsulfonyl)quinolin-3-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956341-17-5
  • Purity/Analytical Methods: >99.0%
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1956341-17-5 / 5-methylsulfonylquinolin-3-amine

Standard CAS: 1956341-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956341-17-5
Multi CAS
No
Molecular Formula
C10H10N2O2S
Molecular Weight
222.270000
Exact Mass
222.046299
SMILES
CS(=O)(=O)C1=CC=CC2=C1C=C(C=N2)N
InChI
InChI=1S/C10H10N2O2S/c1-15(13,14)10-4-2-3-9-8(10)5-7(11)6-12-9/h2-6H,11H2,1H3
InChIKey
ABNUYUUFBOJQSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.27
TPSA
73.05

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
0.7
Consensus LogP
1
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.21

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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