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CAS 147962-81-0 Ethyl 3-bromo-4-methylbenzoate molecular structure lightbox
CAS RN: 147962-81-0

Ethyl 3-bromo-4-methylbenzoate

  • Product code: SSC-058420
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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: 100g
  • Available purity: ＞97%
  • 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 147962-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

147962-81-0 / ethyl 3-bromo-4-methylbenzoate

Standard CAS: 147962-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147962-81-0
Multi CAS
No
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
CCOC(=O)C1=CC(=C(C=C1)C)Br
InChI
InChI=1S/C10H11BrO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3
InChIKey
ILZQYNXOOLMOGA-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
54.84
TPSA
26.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.2
Consensus LogP
2.91
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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
Leadlikeness
No
Synthetic Accessibility
1.5

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