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CAS 1956379-76-2 6-(1-CYANOCYCLOPROPYL)NICOTINIC ACID molecular structure lightbox
CAS RN: 1956379-76-2

6-(1-CYANOCYCLOPROPYL)NICOTINIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251208 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1956379-76-2
  • Purity/Analytical Methods: >99.0%
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1956379-76-2 / 6-(1-cyanocyclopropyl)pyridine-3-carboxylic acid

Standard CAS: 1956379-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956379-76-2
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
SMILES
C1CC1(C#N)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8N2O2/c11-6-10(3-4-10)8-2-1-7(5-12-8)9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
ONTIWIZQZQPCLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.72
TPSA
73.98

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.4
Consensus LogP
0.97
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.92

Drug-likeness / Medicinal Chemistry

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

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