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CAS 2703756-98-1 2-Pyridinecarbonitrile, 6-(aminomethyl)-, hydrochloride (1:2) molecular structure lightbox
CAS RN: 2703756-98-1

2-Pyridinecarbonitrile, 6-(aminomethyl)-, hydrochloride (1:2)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2703756-98-1
  • Purity/Analytical Methods: >99.0%
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2703756-98-1 / 6-(aminomethyl)pyridine-2-carbonitrile;dihydrochloride

Standard CAS: 2703756-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2703756-98-1
Multi CAS
No
Molecular Formula
C7H9Cl2N3
Molecular Weight
206.070000
Exact Mass
205.017353
SMILES
C1=CC(=NC(=C1)C#N)CN.Cl.Cl
InChI
InChI=1S/C7H7N3.2ClH/c8-4-6-2-1-3-7(5-9)10-6;;/h1-3H,4,8H2;2*1H
InChIKey
DAEPCGAPLKDZEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.34
TPSA
62.7

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.09

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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