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CAS 133676-16-1 2-(3,4-DIMETHOXY-PHENYL)-QUINOLINE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 133676-16-1

2-(3,4-DIMETHOXY-PHENYL)-QUINOLINE-4-CARBOXYLIC ACID

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Batchno.20260522 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133676-16-1
  • Purity/Analytical Methods: >99.0%
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133676-16-1 / 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

Standard CAS: 133676-16-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133676-16-1
Multi CAS
No
Molecular Formula
C18H15NO4
Molecular Weight
309.300000
Exact Mass
309.100108
SMILES
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)OC
InChI
InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15-10-13(18(20)21)12-5-3-4-6-14(12)19-15/h3-10H,1-2H3,(H,20,21)
InChIKey
XJSXKUVHNQWOPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.24
TPSA
68.65

LogP / Solubility

WLOGP
3.62
MLOGP
3.2
XLogP3
3.3
Consensus LogP
3.37
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): 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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