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CAS 200505-18-6 2-(Quinolin-8-yloxy)acetic acid hydrochloride molecular structure lightbox
CAS RN: 200505-18-6

2-(Quinolin-8-yloxy)acetic acid hydrochloride

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Batchno.20251001 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS200505-18-6
  • Purity/Analytical Methods: >99.0%
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200505-18-6 / 2-quinolin-8-yloxyacetic acid;hydrochloride

Standard CAS: 200505-18-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
200505-18-6
Multi CAS
No
Molecular Formula
C11H10ClNO3
Molecular Weight
239.650000
Exact Mass
239.034921
SMILES
C1=CC2=C(C(=C1)OCC(=O)O)N=CC=C2.Cl
InChI
InChI=1S/C11H9NO3.ClH/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);1H
InChIKey
MHKKRGYYIBSNEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.12
TPSA
59.42

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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