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CAS 126430-46-4 BENZYL 4-BROMOBUTANOATE molecular structure lightbox
CAS RN: 126430-46-4

BENZYL 4-BROMOBUTANOATE

  • Product code: SSC-033546
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 0.1g, 0.25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 126430-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry
10g >95% 5 In Stock Shenzhen Inquiry
25g >95% 3 In Stock Beijing Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
100g >95% 0 Out of Stock Shanghai Inquiry

126430-46-4 / benzyl 4-bromobutanoate

Standard CAS: 126430-46-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126430-46-4
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
C1=CC=C(C=C1)COC(=O)CCCBr
InChI
InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
JJUJDJNFXYNOKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
59.27
TPSA
26.3

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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