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CAS 21953-83-3 (3-Bromobutyl)benzene molecular structure lightbox
CAS RN: 21953-83-3

(3-Bromobutyl)benzene

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250623 1g Out of stock 15 business days Inquiry
  • Product code: SSC-105576
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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 21953-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21953-83-3 / 3-bromobutylbenzene

Standard CAS: 21953-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21953-83-3
Multi CAS
No
Molecular Formula
C10H13Br
Molecular Weight
213.110000
Exact Mass
212.020060
SMILES
CC(CCC1=CC=CC=C1)Br
InChI
InChI=1S/C10H13Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
BVPCLVMIRNEUBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
Molar refractivity
53.15
TPSA
0.0000

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.7
Consensus LogP
3.37
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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