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CAS 1211583-76-4 5-Difluoromethyl-pyridine-3-carbaldehyde molecular structure lightbox
CAS RN: 1211583-76-4

5-Difluoromethyl-pyridine-3-carbaldehyde

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  • Product code: starshine_CAS1211583-76-4
  • Purity/Analytical Methods: >99.0%
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1211583-76-4 / 5-(difluoromethyl)pyridine-3-carbaldehyde

5-(DIFLUOROMETHYL)PYRIDINE-3-CARBALDEHYDE | RefChem:531176 | 969-586-1

Standard CAS: 1211583-76-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211583-76-4
Multi CAS
No
Molecular Formula
C7H5F2NO
Molecular Weight
157.120000
Exact Mass
157.033920
SMILES
C1=C(C=NC=C1C(F)F)C=O
InChI
InChI=1S/C7H5F2NO/c8-7(9)6-1-5(4-11)2-10-3-6/h1-4,7H
InChIKey
VWFBPHYGXVNIIL-UHFFFAOYSA-N
Synonyms
5-(DIFLUOROMETHYL)PYRIDINE-3-CARBALDEHYDE RefChem:531176 969-586-1 5-(DIFLUOROMETHYL)NICOTINALDEHYDE MFCD18256105

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.58
TPSA
29.96

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
0.9
Consensus LogP
1.45
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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
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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