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CAS 15905-18-7 Methyl nicotinate 1-oxide molecular structure lightbox
CAS RN: 15905-18-7

Methyl nicotinate 1-oxide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS15905-18-7
  • Purity/Analytical Methods: >99.0%
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15905-18-7 / methyl 1-oxidopyridin-1-ium-3-carboxylate

Standard CAS: 15905-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15905-18-7
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
COC(=O)C1=C[N+](=CC=C1)[O-]
InChI
InChI=1S/C7H7NO3/c1-11-7(9)6-3-2-4-8(10)5-6/h2-5H,1H3
InChIKey
RVBKAFFMAQAFGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.74
TPSA
53.24

LogP / Solubility

WLOGP
0.11
MLOGP
0.09
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-3.58

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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