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CAS 347174-28-1 TERT-BUTYL 4-BROMO-3-METHYLBENZOATE molecular structure lightbox
CAS RN: 347174-28-1

TERT-BUTYL 4-BROMO-3-METHYLBENZOATE

  • Product code: SSC-141326
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ＞95%
  • 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 347174-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Beijing Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

347174-28-1 / tert-butyl 4-bromo-3-methylbenzoate

Standard CAS: 347174-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
347174-28-1
Multi CAS
No
Molecular Formula
C12H15BRO2
Molecular Weight
271.150000
Exact Mass
270.025540
InChI
InChI=1S/C12H15BrO2/c1-8-7-9(5-6-10(8)13)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
RIHBTHGKWXRWQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.05
TPSA
26.3

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
3.8
Consensus LogP
3.6
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

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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