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CAS 1020945-92-9 3-chloro-6-ethoxypyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1020945-92-9

3-chloro-6-ethoxypyridine-2-carboxylic acid

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Batchno.20251123 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1020945-92-9
  • Purity/Analytical Methods: >99.0%
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1020945-92-9 / 3-chloro-6-ethoxypyridine-2-carboxylic acid

3-chloro-6-ethoxypyridine-2-carboxylic acid | RefChem:500270 | 878-850-4

Standard CAS: 1020945-92-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020945-92-9
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
CCOC1=NC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C8H8ClNO3/c1-2-13-6-4-3-5(9)7(10-6)8(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKey
GOTHCMYEHRDTBZ-UHFFFAOYSA-N
Synonyms
3-chloro-6-ethoxypyridine-2-carboxylic acid RefChem:500270 878-850-4 MFCD11147588 3-chloro-6-ethoxypyridine-2-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.38
TPSA
59.42

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.65

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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