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CAS 146135-21-9 1-(3-Fluorophenyl)-2,5-diMethylpyrrole molecular structure lightbox
CAS RN: 146135-21-9

1-(3-Fluorophenyl)-2,5-diMethylpyrrole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250921 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS146135-21-9
  • Purity/Analytical Methods: >99.0%
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146135-21-9 / 1-(3-fluorophenyl)-2,5-dimethylpyrrole

Standard CAS: 146135-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146135-21-9
Multi CAS
No
Molecular Formula
C12H12FN
Molecular Weight
189.230000
Exact Mass
189.095378
SMILES
CC1=CC=C(N1C2=CC(=CC=C2)F)C
InChI
InChI=1S/C12H12FN/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,1-2H3
InChIKey
WSZMMKRHLWEHTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.2
TPSA
4.93

LogP / Solubility

WLOGP
3.23
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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