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CAS 184698-65-5 1-[4-(BROMOMETHYL)PHENYL]-1H-PYRROLE molecular structure lightbox
CAS RN: 184698-65-5

1-[4-(BROMOMETHYL)PHENYL]-1H-PYRROLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS184698-65-5
  • Purity/Analytical Methods: >99.0%
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184698-65-5 / 1-[4-(bromomethyl)phenyl]pyrrole

Standard CAS: 184698-65-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
184698-65-5
Multi CAS
No
Molecular Formula
C11H10BrN
Molecular Weight
236.110000
Exact Mass
234.999660
SMILES
C1=CN(C=C1)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C11H10BrN/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9H2
InChIKey
ADVNJHFDDUGRHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.4
TPSA
4.93

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
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)
-1.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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