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CAS 108994-42-9 2-Chloro-6-(1-methylethoxy)-isonicotinic acid molecular structure lightbox
CAS RN: 108994-42-9

2-Chloro-6-(1-methylethoxy)-isonicotinic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108994-42-9
  • Purity/Analytical Methods: >99.0%
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108994-42-9 / 2-chloro-6-propan-2-yloxypyridine-4-carboxylic acid

2-chloro-6-isopropoxyisonicotinic acid | 2-chloro-6-(1-methylethoxy)-isonicotinic acid | 2-chloro-6-propan-2-yloxypyridine-4-carboxylic acid

Standard CAS: 108994-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108994-42-9
Multi CAS
No
Molecular Formula
C9H10ClNO3
Molecular Weight
215.630000
Exact Mass
215.034921
SMILES
CC(C)OC1=NC(=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C9H10ClNO3/c1-5(2)14-8-4-6(9(12)13)3-7(10)11-8/h3-5H,1-2H3,(H,12,13)
InChIKey
AYSKFVJOAFNZIV-UHFFFAOYSA-N
Synonyms
2-chloro-6-isopropoxyisonicotinic acid 2-chloro-6-(1-methylethoxy)-isonicotinic acid 2-chloro-6-propan-2-yloxypyridine-4-carboxylic acid MFCD11106588 SCHEMBL2658290

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.97
TPSA
59.42

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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