CAS RN: 1805305-30-9
3-Pyridinecarbonitrile, 6-(difluoromethyl)-5-methyl-
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.20260205 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1805305-30-9
- Purity/Analytical Methods: >99.0%
1805305-30-9 / 6-(difluoromethyl)-5-methylpyridine-3-carbonitrile
Basic Information
CAS
1805305-30-9
Multi CAS
No
Molecular Formula
C8H6F2N2
Molecular Weight
168.140000
Exact Mass
168.049905
SMILES
CC1=CC(=CN=C1C(F)F)C#N
InChI
InChI=1S/C8H6F2N2/c1-5-2-6(3-11)4-12-7(5)8(9)10/h2,4,8H,1H3
InChIKey
QMOPCPTXSXSLHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.65
TPSA
36.68
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.18
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]
H312 (100%): 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]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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
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