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CAS 1060802-57-4 4-ForMylnicotinonitrile molecular structure lightbox
CAS RN: 1060802-57-4

4-ForMylnicotinonitrile

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260413 100mg In stock Shanghai Inquiry
Batchno.20260627 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260603 1g Out of stock Inquiry
Batchno.20260101 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1060802-57-4
  • Purity/Analytical Methods: >99.0%
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1060802-57-4 / 4-formylpyridine-3-carbonitrile

4-FORMYLPYRIDINE-3-CARBONITRILE | DTXSID90704904 | RefChem:292973

Standard CAS: 1060802-57-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1060802-57-4
Multi CAS
No
Molecular Formula
C7H4N2O
Molecular Weight
132.120000
Exact Mass
132.032363
SMILES
C1=CN=CC(=C1C=O)C#N
InChI
InChI=1S/C7H4N2O/c8-3-7-4-9-2-1-6(7)5-10/h1-2,4-5H
InChIKey
PPDCVCUPLHQBQR-UHFFFAOYSA-N
Synonyms
4-FORMYLPYRIDINE-3-CARBONITRILE DTXSID90704904 RefChem:292973 DTXCID20655652 976-455-2

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.34
TPSA
53.75

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
Consensus LogP
0.48
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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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