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CAS 445003-37-2 TERT-BUTYL 4-BROMO-2-METHYLBENZOATE molecular structure lightbox
CAS RN: 445003-37-2

TERT-BUTYL 4-BROMO-2-METHYLBENZOATE

  • Product code: SSC-152538
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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: 1g
  • 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 445003-37-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

445003-37-2 / methyl 2-(4-bromophenyl)-3-methylbutanoate

Standard CAS: 445003-37-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
445003-37-2
Multi CAS
Yes
Molecular Formula
C12H15BRO2
Molecular Weight
271.150000
Exact Mass
270.025540
InChI
InChI=1S/C12H15BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
KKSOKTQAWHCIMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.74
TPSA
26.3

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.8
Consensus LogP
3.38
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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