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CAS 1459-14-9 (+)-[(R)-1-Bromoethyl]benzene molecular structure lightbox
CAS RN: 1459-14-9

(+)-[(R)-1-Bromoethyl]benzene

  • Product code: SSC-057058
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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: 0.25g
  • 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 1459-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1459-14-9 / [(1R)-1-bromoethyl]benzene

Standard CAS: 1459-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1459-14-9
Multi CAS
No
Molecular Formula
C8H9Br
Molecular Weight
185.060000
Exact Mass
183.988760
SMILES
C[C@H](C1=CC=CC=C1)Br
InChI
InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1
InChIKey
CRRUGYDDEMGVDY-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
43.78
TPSA
0.0000

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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