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CAS 1060809-93-9 4-Cyano-6-Methyl-pyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1060809-93-9

4-Cyano-6-Methyl-pyridine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1060809-93-9
  • Purity/Analytical Methods: >99.0%
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1060809-93-9 / 4-cyano-6-methylpyridine-2-carboxylic acid

4-Cyano-6-methyl-2-pyridinecarboxylic acid | RefChem:522231 | 839-341-2

Standard CAS: 1060809-93-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1060809-93-9
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
SMILES
CC1=CC(=CC(=N1)C(=O)O)C#N
InChI
InChI=1S/C8H6N2O2/c1-5-2-6(4-9)3-7(10-5)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
DVNLNEFMWKXPMI-UHFFFAOYSA-N
Synonyms
4-Cyano-6-methyl-2-pyridinecarboxylic acid RefChem:522231 839-341-2 4-CYANO-6-METHYLPICOLINIC ACID 4-cyano-6-methylpyridine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.65
TPSA
73.98

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.8
Consensus LogP
0.87
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.03

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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