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CAS 1955546-93-6 3-BPTPM molecular structure lightbox
CAS RN: 1955546-93-6

3-BPTPM

  • Product code: SSC-092301
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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: >95%
  • 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 1955546-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1955546-93-6 / 4-(3-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

Standard CAS: 1955546-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1955546-93-6
Multi CAS
No
Molecular Formula
C28H19BrN2
Molecular Weight
463.400000
Exact Mass
462.073160
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC(=CC=C5)Br
InChI
InChI=1S/C28H19BrN2/c29-25-13-7-12-24(18-25)27-19-26(30-28(31-27)23-10-5-2-6-11-23)22-16-14-21(15-17-22)20-8-3-1-4-9-20/h1-19H
InChIKey
MTKHYMXHSDGACA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
30
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
131.48
TPSA
25.78

LogP / Solubility

WLOGP
7.91
MLOGP
6.99
XLogP3
7.5
Consensus LogP
7.47
Log S (ESOL)
-8.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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