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CAS 1027356-55-3 2-BroMo-4-(tert-butyl)-6-nitroaniline molecular structure lightbox
CAS RN: 1027356-55-3

2-BroMo-4-(tert-butyl)-6-nitroaniline

  • Product code: SSC-004072
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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: ≥98%
  • 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 1027356-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

1027356-55-3 / 2-bromo-4-tert-butyl-6-nitroaniline

2-Bromo-4-(tert-butyl)-6-nitroaniline | 2-Bromo-6-nitro-4-tert-butylaniline | 2-bromo-4-tert-butyl-6-nitroaniline

Standard CAS: 1027356-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027356-55-3
Multi CAS
No
Molecular Formula
C10H13BrN2O2
Molecular Weight
273.130000
Exact Mass
272.016040
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)N)[N+](=O)[O-]
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)6-4-7(11)9(12)8(5-6)13(14)15/h4-5H,12H2,1-3H3
InChIKey
HLULCDGWDGAVKY-UHFFFAOYSA-N
Synonyms
2-Bromo-4-(tert-butyl)-6-nitroaniline 2-Bromo-6-nitro-4-tert-butylaniline 2-bromo-4-tert-butyl-6-nitroaniline 2-Bromo-4-tert-butyl-6-nitro-phenylamine MFCD11845936

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.91
TPSA
69.16

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
4
Consensus LogP
3.37
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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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