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CAS 1147858-83-0 2,6-dibroMobenzyl acetate molecular structure lightbox
CAS RN: 1147858-83-0

2,6-dibroMobenzyl acetate

  • Product code: SSC-014511
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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, 0.1g, 0.25g, 25g
  • 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 1147858-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
10g ≥95% 4 In Stock Shenzhen Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
25g ≥95% 2 In Stock Shenzhen Inquiry

1147858-83-0 / (2,6-dibromophenyl)methyl acetate

2,6-Dibromobenzyl acetate | (2,6-dibromophenyl)methyl acetate | MFCD20482187

Standard CAS: 1147858-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1147858-83-0
Multi CAS
No
Molecular Formula
C9H8Br2O2
Molecular Weight
307.970000
Exact Mass
307.887060
SMILES
CC(=O)OCC1=C(C=CC=C1Br)Br
InChI
InChI=1S/C9H8Br2O2/c1-6(12)13-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3
InChIKey
OQEMWUROKHRRHO-UHFFFAOYSA-N
Synonyms
2,6-Dibromobenzyl acetate (2,6-dibromophenyl)methyl acetate MFCD20482187 Benzenemethanol, 2,6-dibromo-, 1-acetate 2,6-dibromobenzylacetate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.31
TPSA
26.3

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3
Consensus LogP
3.05
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

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

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