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CAS 1228392-59-3 di-tert-butyl 4-bromo-2-nitrophenylcarbamate molecular structure lightbox
CAS RN: 1228392-59-3

di-tert-butyl 4-bromo-2-nitrophenylcarbamate

  • Product code: SSC-026386
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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 1228392-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1228392-59-3 / tert-butyl N-(4-bromo-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Standard CAS: 1228392-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228392-59-3
Multi CAS
No
Molecular Formula
C16H21BrN2O6
Molecular Weight
417.250000
Exact Mass
416.058300
SMILES
CC(C)(C)OC(=O)N(C1=C(C=C(C=C1)Br)[N+](=O)[O-])C(=O)OC(C)(C)C
InChI
InChI=1S/C16H21BrN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-8-7-10(17)9-12(11)19(22)23/h7-9H,1-6H3
InChIKey
CPVNSGCXUGJJOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
95.74
TPSA
98.98

LogP / Solubility

WLOGP
5.03
MLOGP
4.46
XLogP3
4.4
Consensus LogP
4.63
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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