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CAS 169036-71-9 1-(4-FLUORO-PHENYL)-1H-PYRROLE-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 169036-71-9

1-(4-FLUORO-PHENYL)-1H-PYRROLE-2-CARBALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS169036-71-9
  • Purity/Analytical Methods: >99.0%
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169036-71-9 / 1-(4-fluorophenyl)pyrrole-2-carbaldehyde

Standard CAS: 169036-71-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169036-71-9
Multi CAS
No
Molecular Formula
C11H8FNO
Molecular Weight
189.190000
Exact Mass
189.058992
SMILES
C1=CN(C(=C1)C=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H8FNO/c12-9-3-5-10(6-4-9)13-7-1-2-11(13)8-14/h1-8H
InChIKey
JDANDWLVCIKGCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.11
TPSA
22

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

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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