[email protected]
CAS 1262860-49-0 5-cyano-3-methylpyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1262860-49-0

5-cyano-3-methylpyridine-2-carboxylic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1262860-49-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1262860-49-0 / 5-cyano-3-methylpyridine-2-carboxylic acid

Standard CAS: 1262860-49-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1262860-49-0
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
SMILES
CC1=CC(=CN=C1C(=O)O)C#N
InChI
InChI=1S/C8H6N2O2/c1-5-2-6(3-9)4-10-7(5)8(11)12/h2,4H,1H3,(H,11,12)
InChIKey
PFENLEKZZJZJBJ-UHFFFAOYSA-N

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+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): 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]
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

Customers Also Viewed

Get In Touch

Contact Us