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CAS 890315-72-7 tert-Butyl 4-bromo-2-nitrobenzoate molecular structure lightbox
CAS RN: 890315-72-7

tert-Butyl 4-bromo-2-nitrobenzoate

  • Product code: SSC-200885
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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: 10g
  • 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 890315-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

890315-72-7 / tert-butyl 4-bromo-2-nitrobenzoate

Standard CAS: 890315-72-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
890315-72-7
Multi CAS
Yes
Molecular Formula
BC11H12O4Rn
Molecular Weight
302.120000
Exact Mass
300.994970
InChI
InChI=1S/C11H12BrNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
InChIKey
WFQHGCOHRFRRHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.96
TPSA
69.44

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.5
Consensus LogP
3.25
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

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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