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CAS 107302-22-7 1-(3-Bromophenyl)-1H-pyrrole molecular structure lightbox
CAS RN: 107302-22-7

1-(3-Bromophenyl)-1H-pyrrole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 250mg / 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS107302-22-7
  • Purity/Analytical Methods: >99.0%
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107302-22-7 / 1-(3-bromophenyl)pyrrole

1-(3-bromophenyl)-1H-pyrrole | 1H-pyrrole, 1-(3-bromophenyl)- | DTXSID50349072

Standard CAS: 107302-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107302-22-7
Multi CAS
No
Molecular Formula
C10H8BrN
Molecular Weight
222.080000
Exact Mass
220.984010
SMILES
C1=CN(C=C1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C10H8BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H
InChIKey
LEUXOIBRUWVBGM-UHFFFAOYSA-N
Synonyms
1-(3-bromophenyl)-1H-pyrrole 1H-pyrrole, 1-(3-bromophenyl)- DTXSID50349072 RefChem:224208 DTXCID10300144

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.47
TPSA
4.93

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
3.8
Consensus LogP
3.3
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

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

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