CAS RN: 1934827-83-4
tert-Butyl 3-fluoropicolinate
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.20250108 | 100mg / 250mg / 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB897817
1934827-83-4 / tert-butyl 3-fluoropyridine-2-carboxylate
Basic Information
CAS
1934827-83-4
Multi CAS
No
Molecular Formula
C10H12FNO2
Molecular Weight
197.210000
Exact Mass
197.085207
SMILES
CC(C)(C)OC(=O)C1=C(C=CC=N1)F
InChI
InChI=1S/C10H12FNO2/c1-10(2,3)14-9(13)8-7(11)5-4-6-12-8/h4-6H,1-3H3
InChIKey
XOLAQCBNGMBLPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.36
TPSA
39.19
LogP / Solubility
WLOGP
2.18
MLOGP
1.91
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.38
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]
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
