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CAS 1823935-76-7 1-(4-Bromophenyl)bicyclo[1.1.1]pentane molecular structure lightbox
CAS RN: 1823935-76-7

1-(4-Bromophenyl)bicyclo[1.1.1]pentane

  • Product code: SSC-084024
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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 1823935-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1823935-76-7 / 1-(4-bromophenyl)bicyclo[1.1.1]pentane

Standard CAS: 1823935-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823935-76-7
Multi CAS
No
Molecular Formula
C11H11Br
Molecular Weight
223.110000
Exact Mass
222.004410
SMILES
C1C2CC1(C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C11H11Br/c12-10-3-1-9(2-4-10)11-5-8(6-11)7-11/h1-4,8H,5-7H2
InChIKey
YJEHNVZISFSOBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
53.16
TPSA
0.0000

LogP / Solubility

WLOGP
3.5
MLOGP
3.08
XLogP3
4.1
Consensus LogP
3.56
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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