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CAS 80058-84-0 4-Bromo-2,6-diisopropylaniline molecular structure lightbox
CAS RN: 80058-84-0

4-Bromo-2,6-diisopropylaniline

  • Product code: SSC-189073
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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: 5g, 25g
  • 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 80058-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

80058-84-0 / 4-bromo-2,6-di(propan-2-yl)aniline

Standard CAS: 80058-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80058-84-0
Multi CAS
No
Molecular Formula
BC12H18Rn
Molecular Weight
256.180000
Exact Mass
255.062260
InChI
InChI=1S/C12H18BrN/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,14H2,1-4H3
InChIKey
QAQRHTYPYQPBSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.73
TPSA
26.02

LogP / Solubility

WLOGP
4.28
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25

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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