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CAS 27475-19-0 3-(2-Bromo-acetyl)-benzoic acid methyl ester molecular structure lightbox
CAS RN: 27475-19-0

3-(2-Bromo-acetyl)-benzoic acid methyl ester

  • Product code: SSC-126833
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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, 0.1g, 0.25g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • 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 27475-19-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 4 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
10g ≥95% 1 In Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

27475-19-0 / methyl 3-(2-bromoacetyl)benzoate

Standard CAS: 27475-19-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27475-19-0
Multi CAS
No
Molecular Formula
C10H9BrO3
Molecular Weight
257.080000
Exact Mass
255.973510
SMILES
COC(=O)C1=CC=CC(=C1)C(=O)CBr
InChI
InChI=1S/C10H9BrO3/c1-14-10(13)8-4-2-3-7(5-8)9(12)6-11/h2-5H,6H2,1H3
InChIKey
QOUUCORIWWWPLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.91
TPSA
43.37

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.7
Consensus LogP
2.19
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.83

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

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