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CAS 1198166-01-6 5-Isopropoxypicolinaldehyde molecular structure lightbox
CAS RN: 1198166-01-6

5-Isopropoxypicolinaldehyde

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Batchno.20260308 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1198166-01-6
  • Purity/Analytical Methods: >99.0%
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1198166-01-6 / 5-propan-2-yloxypyridine-2-carbaldehyde

5-Isopropoxypicolinaldehyde | 5-propan-2-yloxypyridine-2-carbaldehyde | 2-Pyridinecarboxaldehyde, 5-(1-methylethoxy)-

Standard CAS: 1198166-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198166-01-6
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC(C)OC1=CN=C(C=C1)C=O
InChI
InChI=1S/C9H11NO2/c1-7(2)12-9-4-3-8(6-11)10-5-9/h3-7H,1-2H3
InChIKey
SXIRUXLEHGHHSJ-UHFFFAOYSA-N
Synonyms
5-Isopropoxypicolinaldehyde 5-propan-2-yloxypyridine-2-carbaldehyde 2-Pyridinecarboxaldehyde, 5-(1-methylethoxy)- 5-(propan-2-yloxy)pyridine-2-carbaldehyde MFCD23161372

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
45.39
TPSA
39.19

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.4
Consensus LogP
1.52
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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