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CAS 113124-09-7 3-Pyridinecarbonitrile,5,6-dimethyl-(9CI) molecular structure lightbox
CAS RN: 113124-09-7

3-Pyridinecarbonitrile,5,6-dimethyl-(9CI)

  • Product code: SSC-013313
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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: 5g
  • 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 113124-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

113124-09-7 / 5,6-dimethylpyridine-3-carbonitrile

5,6-Dimethylpyridine-3-carbonitrile | DTXSID80616244 | RefChem:528130

Standard CAS: 113124-09-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113124-09-7
Multi CAS
No
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
SMILES
CC1=CC(=CN=C1C)C#N
InChI
InChI=1S/C8H8N2/c1-6-3-8(4-9)5-10-7(6)2/h3,5H,1-2H3
InChIKey
WKGURDJVSXADDE-UHFFFAOYSA-N
Synonyms
5,6-Dimethylpyridine-3-carbonitrile DTXSID80616244 RefChem:528130 DTXCID00566999 986-709-4

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
38.43
TPSA
36.68

LogP / Solubility

WLOGP
1.57
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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