[email protected]
CAS 1945-85-3 5-ethynyl-2-Methylpyridine molecular structure lightbox
CAS RN: 1945-85-3

5-ethynyl-2-Methylpyridine

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260602 100mg In stock Shanghai Inquiry
Batchno.20250224 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250501 10g In stock Shanghai Inquiry
Batchno.20251220 1g In stock Shanghai Inquiry
Batchno.20260115 250mg In stock Shanghai Inquiry
Batchno.20250428 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1945-85-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1945-85-3 / 5-ethynyl-2-methylpyridine

Standard CAS: 1945-85-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1945-85-3
Multi CAS
No
Molecular Formula
C8H7N
Molecular Weight
117.150000
Exact Mass
117.057849
SMILES
CC1=NC=C(C=C1)C#C
InChI
InChI=1S/C8H7N/c1-3-8-5-4-7(2)9-6-8/h1,4-6H,2H3
InChIKey
NKVINJAPLKEYQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.91
TPSA
12.89

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.36
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-2.46

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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us