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CAS 50603-99-1 Methyl 3-(1-BroMoethyl)benzoate molecular structure lightbox
CAS RN: 50603-99-1

Methyl 3-(1-BroMoethyl)benzoate

  • Product code: SSC-157207
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 50603-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

50603-99-1 / methyl 3-(1-bromoethyl)benzoate

Standard CAS: 50603-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50603-99-1
Multi CAS
No
Molecular Formula
C10H11BRO2
Molecular Weight
243.100000
Exact Mass
241.994240
InChI
InChI=1S/C10H11BrO2/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-7H,1-2H3
InChIKey
BCYFMMWUMUICEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.12
TPSA
26.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3.4
Consensus LogP
2.97
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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