CAS RN: 1000504-35-7
2-(4-fluoropyridin-2-yl)acetonitrile
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1000504-35-7
- Purity/Analytical Methods: >99.0%
1000504-35-7 / 2-(4-fluoro-2-pyridinyl)acetonitrile
2-(4-fluoropyridin-2-yl)acetonitrile | 1000504-35-7 | 2-Pyridineacetonitrile, 4-fluoro-
Basic Information
CAS
1000504-35-7
Multi CAS
No
Molecular Formula
C7H5FN2
Molecular Weight
136.130000
Exact Mass
136.043676
SMILES
C1=CN=C(C=C1F)CC#N
InChI
InChI=1S/C7H5FN2/c8-6-2-4-10-7(5-6)1-3-9/h2,4-5H,1H2
InChIKey
LQGRHTVMEHLBMT-UHFFFAOYSA-N
Synonyms
2-(4-fluoropyridin-2-yl)acetonitrile
1000504-35-7
2-Pyridineacetonitrile, 4-fluoro-
MFCD09924401
2-(4-Fluoro-2-pyridyl)acetonitrile
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
33.51
TPSA
36.68
LogP / Solubility
WLOGP
1.29
MLOGP
1.12
XLogP3
0.6
Consensus LogP
1
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1000512-60-6
- Product Code: starshine_CAS1000512-60-6
- Purity/Analytical method: >99.0%
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