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CAS 1187931-95-8 1-(5-METHYL-PYRIDIN-2-YL)-ETHYLAMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 1187931-95-8

1-(5-METHYL-PYRIDIN-2-YL)-ETHYLAMINE DIHYDROCHLORIDE

  • Product code: SSC-018851
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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 1187931-95-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187931-95-8 / 1-(5-methyl-2-pyridinyl)ethanamine;dihydrochloride

1-(5-Methylpyridin-2-yl)ethanamine dihydrochloride | 1-(5-METHYL-PYRIDIN-2-YL)-ETHYLAMINE DIHYDROCHLORIDE | MFCD08752624

Standard CAS: 1187931-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187931-95-8
Multi CAS
No
Molecular Formula
C8H14Cl2N2
Molecular Weight
209.110000
Exact Mass
208.053404
SMILES
CC1=CN=C(C=C1)C(C)N.Cl.Cl
InChI
InChI=1S/C8H12N2.2ClH/c1-6-3-4-8(7(2)9)10-5-6;;/h3-5,7H,9H2,1-2H3;2*1H
InChIKey
XYRFVIMONCXGBD-UHFFFAOYSA-N
Synonyms
1-(5-Methylpyridin-2-yl)ethanamine dihydrochloride 1-(5-METHYL-PYRIDIN-2-YL)-ETHYLAMINE DIHYDROCHLORIDE MFCD08752624 1-(5-methylpyridin-2-yl)ethanamine;dihydrochloride 1-(5-methylpyridin-2-yl)ethan-1-amine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.07
TPSA
38.91

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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