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CAS 2114-36-5 1-bromopropylbenzene molecular structure lightbox
CAS RN: 2114-36-5

1-bromopropylbenzene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-100958
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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: ＞97%
  • 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 2114-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

2114-36-5 / 1-bromopropylbenzene

Standard CAS: 2114-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2114-36-5
Multi CAS
No
Molecular Formula
C9H11Br
Molecular Weight
199.090000
Exact Mass
198.004410
SMILES
CCC(C1=CC=CC=C1)Br
InChI
InChI=1S/C9H11Br/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
XJSUFXFSUACKAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
48.4
TPSA
0.0000

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-1.43

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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