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CAS 1784253-99-1 2-Bromo-5-(4-methoxyphenyl)-1H-pyrrole molecular structure lightbox
CAS RN: 1784253-99-1

2-Bromo-5-(4-methoxyphenyl)-1H-pyrrole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 100mg Out of stock 15 business days Inquiry
  • Product code: LINB929589
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1784253-99-1 / 2-bromo-5-(4-methoxyphenyl)-1H-pyrrole

Standard CAS: 1784253-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1784253-99-1
Multi CAS
No
Molecular Formula
C11H10BrNO
Molecular Weight
252.110000
Exact Mass
250.994580
SMILES
COC1=CC=C(C=C1)C2=CC=C(N2)Br
InChI
InChI=1S/C11H10BrNO/c1-14-9-4-2-8(3-5-9)10-6-7-11(12)13-10/h2-7,13H,1H3
InChIKey
IMHSUEAKJHSWHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.48
TPSA
25.02

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
3.4
Consensus LogP
3.3
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-1.81

Drug-likeness / Medicinal Chemistry

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

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