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CAS 1198416-89-5 2-(PYRROLIDIN-3-YL)PYRIDINE HCL molecular structure lightbox
CAS RN: 1198416-89-5

2-(PYRROLIDIN-3-YL)PYRIDINE HCL

  • Product code: SSC-020631
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1198416-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1198416-89-5 / 2-pyrrolidin-3-ylpyridine;hydrochloride

2-(pyrrolidin-3-yl)pyridine hydrochloride | 2-(PYRROLIDIN-3-YL)PYRIDINE HCL | MFCD13176679

Standard CAS: 1198416-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198416-89-5
Multi CAS
No
Molecular Formula
C9H13ClN2
Molecular Weight
184.660000
Exact Mass
184.076726
SMILES
C1CNCC1C2=CC=CC=N2.Cl
InChI
InChI=1S/C9H12N2.ClH/c1-2-5-11-9(3-1)8-4-6-10-7-8;/h1-3,5,8,10H,4,6-7H2;1H
InChIKey
BRGMUTQBWJJNDS-UHFFFAOYSA-N
Synonyms
2-(pyrrolidin-3-yl)pyridine hydrochloride 2-(PYRROLIDIN-3-YL)PYRIDINE HCL MFCD13176679 2-pyrrolidin-3-ylpyridine;hydrochloride 2-(Pyrrolidin-3-yl)pyridine, HCl

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.71
TPSA
24.92

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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