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CAS 210963-94-3 METHYL 6-(1-PYRROLIDINYL)NICOTINATE molecular structure lightbox
CAS RN: 210963-94-3

METHYL 6-(1-PYRROLIDINYL)NICOTINATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS210963-94-3
  • Purity/Analytical Methods: >99.0%
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210963-94-3 / methyl 6-pyrrolidin-1-ylpyridine-3-carboxylate

Standard CAS: 210963-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210963-94-3
Multi CAS
No
Molecular Formula
C11H14N2O2
Molecular Weight
206.240000
Exact Mass
206.105528
SMILES
COC(=O)C1=CN=C(C=C1)N2CCCC2
InChI
InChI=1S/C11H14N2O2/c1-15-11(14)9-4-5-10(12-8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKey
OWOKTZZFJFFUKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.02
TPSA
42.43

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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