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CAS 1187386-34-0 4-Bromo-2-t-butoxy-1-nitrobenzene molecular structure lightbox
CAS RN: 1187386-34-0

4-Bromo-2-t-butoxy-1-nitrobenzene

  • Product code: SSC-018686
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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: ≥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 1187386-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1187386-34-0 / 4-bromo-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene

4-Bromo-2-(tert-butoxy)-1-nitrobenzene | 4-BROMO-2-T-BUTOXY-1-NITROBENZENE | 4-bromo-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene

Standard CAS: 1187386-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187386-34-0
Multi CAS
No
Molecular Formula
C10H12BrNO3
Molecular Weight
274.110000
Exact Mass
273.000060
SMILES
CC(C)(C)OC1=C(C=CC(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C10H12BrNO3/c1-10(2,3)15-9-6-7(11)4-5-8(9)12(13)14/h4-6H,1-3H3
InChIKey
OBNMIXKTQATJQY-UHFFFAOYSA-N
Synonyms
4-Bromo-2-(tert-butoxy)-1-nitrobenzene 4-BROMO-2-T-BUTOXY-1-NITROBENZENE 4-bromo-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene MFCD09909345 4-Bromo-2-tert-butoxy-1-nitrobenzene

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.18
TPSA
52.37

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-1.88

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
1.5

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