CAS RN: 148757-94-2
6-Aminoquinolyl-N-hydroxysuccinimidylcarbamate
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS148757-94-2
- Purity/Analytical Methods: >99.0%
148757-94-2 / (2,5-dioxopyrrolidin-1-yl) N-quinolin-6-ylcarbamate
Basic Information
CAS
148757-94-2
Multi CAS
No
Molecular Formula
C14H11N3O4
Molecular Weight
285.250000
Exact Mass
285.074956
SMILES
C1CC(=O)N(C1=O)OC(=O)NC2=CC3=C(C=C2)N=CC=C3
InChI
InChI=1S/C14H11N3O4/c18-12-5-6-13(19)17(12)21-14(20)16-10-3-4-11-9(8-10)2-1-7-15-11/h1-4,7-8H,5-6H2,(H,16,20)
InChIKey
LINZYZMEBMKKIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.93
TPSA
88.6
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
1.1
Consensus LogP
1.53
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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