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CAS 1633-44-9 PYRIDINE-3,4-DICARBONITRILE molecular structure lightbox
CAS RN: 1633-44-9

PYRIDINE-3,4-DICARBONITRILE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 100mg In stock Shanghai Inquiry
Batchno.20250405 1g In stock Shanghai Inquiry
Batchno.20250212 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1633-44-9
  • Purity/Analytical Methods: >99.0%
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1633-44-9 / pyridine-3,4-dicarbonitrile

Standard CAS: 1633-44-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1633-44-9
Multi CAS
No
Molecular Formula
C7H3N3
Molecular Weight
129.120000
Exact Mass
129.032697
SMILES
C1=CN=CC(=C1C#N)C#N
InChI
InChI=1S/C7H3N3/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H
InChIKey
ALJUMASAQKRVRM-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
33.67
TPSA
60.47

LogP / Solubility

WLOGP
0.82
MLOGP
0.72
XLogP3
0.2
Consensus LogP
0.58
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-2.92

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 (90.7%): 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 (90.7%): 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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