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CAS 159152-11-1 5-(4-Bromophenyl)dipyrromethane molecular structure lightbox
CAS RN: 159152-11-1

5-(4-Bromophenyl)dipyrromethane

  • Product code: SSC-067196
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 159152-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

159152-11-1 / 2-[(4-bromophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

Standard CAS: 159152-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159152-11-1
Multi CAS
No
Molecular Formula
C15H13BrN2
Molecular Weight
301.180000
Exact Mass
300.026210
SMILES
C1=CNC(=C1)C(C2=CC=C(C=C2)Br)C3=CC=CN3
InChI
InChI=1S/C15H13BrN2/c16-12-7-5-11(6-8-12)15(13-3-1-9-17-13)14-4-2-10-18-14/h1-10,15,17-18H
InChIKey
SJDXTHJAKNMBFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
3
H-bond donors
2
Molar refractivity
76.67
TPSA
31.58

LogP / Solubility

WLOGP
4.29
MLOGP
3.78
XLogP3
3.6
Consensus LogP
3.89
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51

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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