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CAS 30766-27-9 methyl 5-nitronicotinate molecular structure lightbox
CAS RN: 30766-27-9

methyl 5-nitronicotinate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS30766-27-9
  • Purity/Analytical Methods: >99.0%
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30766-27-9 / methyl 5-nitropyridine-3-carboxylate

Standard CAS: 30766-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30766-27-9
Multi CAS
No
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
InChI
InChI=1S/C7H6N2O4/c1-13-7(10)5-2-6(9(11)12)4-8-3-5/h2-4H,1H3
InChIKey
QCOPSULUPWRTSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
42.23
TPSA
82.33

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
0.5
Consensus LogP
0.65
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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