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CAS 1214339-84-0 [3,3-Bipyridine]-6-carboxylic acid molecular structure lightbox
CAS RN: 1214339-84-0

[3,3-Bipyridine]-6-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1214339-84-0
  • Purity/Analytical Methods: >99.0%
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1214339-84-0 / 5-pyridin-3-ylpyridine-2-carboxylic acid

Standard CAS: 1214339-84-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1214339-84-0
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
C1=CC(=CN=C1)C2=CN=C(C=C2)C(=O)O
InChI
InChI=1S/C11H8N2O2/c14-11(15)10-4-3-9(7-13-10)8-2-1-5-12-6-8/h1-7H,(H,14,15)
InChIKey
KEZVNXXJTWWOGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.43
TPSA
63.08

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.3
Consensus LogP
1.59
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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] 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

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