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CAS 1016690-39-3 2-(Propan-2-yloxy)pyridine-3-carboxylicacid molecular structure lightbox
CAS RN: 1016690-39-3

2-(Propan-2-yloxy)pyridine-3-carboxylicacid

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Batchno.20260627 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1016690-39-3
  • Purity/Analytical Methods: >99.0%
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1016690-39-3 / 2-propan-2-yloxypyridine-3-carboxylic acid

2-(Propan-2-yloxy)pyridine-3-carboxylic acid | RefChem:462045 | 871-177-7

Standard CAS: 1016690-39-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016690-39-3
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
CC(C)OC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-6(2)13-8-7(9(11)12)4-3-5-10-8/h3-6H,1-2H3,(H,11,12)
InChIKey
FDVRXYBXOOUUQY-UHFFFAOYSA-N
Synonyms
2-(Propan-2-yloxy)pyridine-3-carboxylic acid RefChem:462045 871-177-7 2-isopropoxynicotinic acid 2-ISOPROPOXYPYRIDINE-3-CARBOXYLIC ACID

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.96
TPSA
59.42

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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