CAS RN: 1042986-00-4
2-fluoro-5-methylpyridine-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260315 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1042986-00-4
- Purity/Analytical Methods: >99.0%
1042986-00-4 / 2-fluoro-5-methylpyridine-3-carboxylic acid
2-FLUORO-5-METHYLPYRIDINE-3-CARBOXYLIC ACID | DTXSID70697229 | RefChem:472494
Basic Information
CAS
1042986-00-4
Multi CAS
No
Molecular Formula
C7H6FNO2
Molecular Weight
155.130000
Exact Mass
155.038257
SMILES
CC1=CC(=C(N=C1)F)C(=O)O
InChI
InChI=1S/C7H6FNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H,10,11)
InChIKey
QAEHBCZQGGPDED-UHFFFAOYSA-N
Synonyms
2-FLUORO-5-METHYLPYRIDINE-3-CARBOXYLIC ACID
DTXSID70697229
RefChem:472494
DTXCID40647978
995-676-5
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.89
TPSA
50.19
LogP / Solubility
WLOGP
1.23
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-2.79
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
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