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CAS 1170936-92-1 3-(2-Pyridyl)aniline Dihydrochloride molecular structure lightbox
CAS RN: 1170936-92-1

3-(2-Pyridyl)aniline Dihydrochloride

  • Product code: SSC-016926
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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, 5g
  • Available purity: >97%
  • 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 1170936-92-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

1170936-92-1 / 3-pyridin-2-ylaniline;dihydrochloride

3-(Pyridin-2-yl)aniline dihydrochloride | 2-(3-Aminophenyl)pyridine dihydrochloride | 3-(2-pyridyl)aniline dihydrochloride

Standard CAS: 1170936-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1170936-92-1
Multi CAS
No
Molecular Formula
C11H12Cl2N2
Molecular Weight
243.130000
Exact Mass
242.037754
SMILES
C1=CC=NC(=C1)C2=CC(=CC=C2)N.Cl.Cl
InChI
InChI=1S/C11H10N2.2ClH/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;;/h1-8H,12H2;2*1H
InChIKey
PJNDCKBACHNFTA-UHFFFAOYSA-N
Synonyms
3-(Pyridin-2-yl)aniline dihydrochloride 2-(3-Aminophenyl)pyridine dihydrochloride 3-(2-pyridyl)aniline dihydrochloride 2-(3-Aminophenyl)pyridine DiHCl MFCD08235170

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.58
TPSA
38.91

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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