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CAS 1198103-42-2 6-(difluoroMethoxy)nicotinonitrile molecular structure lightbox
CAS RN: 1198103-42-2

6-(difluoroMethoxy)nicotinonitrile

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Batchno.20251127 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1198103-42-2
  • Purity/Analytical Methods: >99.0%
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1198103-42-2 / 6-(difluoromethoxy)pyridine-3-carbonitrile

6-(difluoromethoxy)pyridine-3-carbonitrile | DTXSID70673301 | RefChem:306782

Standard CAS: 1198103-42-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1198103-42-2
Multi CAS
No
Molecular Formula
C7H4F2N2O
Molecular Weight
170.120000
Exact Mass
170.029169
SMILES
C1=CC(=NC=C1C#N)OC(F)F
InChI
InChI=1S/C7H4F2N2O/c8-7(9)12-6-2-1-5(3-10)4-11-6/h1-2,4,7H
InChIKey
RASGKOKUJVRDAN-UHFFFAOYSA-N
Synonyms
6-(difluoromethoxy)pyridine-3-carbonitrile DTXSID70673301 RefChem:306782 DTXCID70624050 866-371-3

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
35.58
TPSA
45.91

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.8
Consensus LogP
1.57
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.65

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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