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CAS 1201641-95-3 tert-butyl N-(2-amino-5-nitrophenyl)carbamate molecular structure lightbox
CAS RN: 1201641-95-3

tert-butyl N-(2-amino-5-nitrophenyl)carbamate

  • Product code: SSC-020954
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1201641-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 4 In Stock Beijing Inquiry
10g ≥95% 1 In Stock Beijing Inquiry

1201641-95-3 / tert-butyl N-(2-amino-5-nitrophenyl)carbamate

N1-Boc-5-nitro-1,2-benzenediamine | tert-Butyl (2-amino-5-nitrophenyl)carbamate | MFCD09835423

Standard CAS: 1201641-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1201641-95-3
Multi CAS
No
Molecular Formula
C11H15N3O4
Molecular Weight
253.250000
Exact Mass
253.106256
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C11H15N3O4/c1-11(2,3)18-10(15)13-9-6-7(14(16)17)4-5-8(9)12/h4-6H,12H2,1-3H3,(H,13,15)
InChIKey
FEDAACZCXXCKQP-UHFFFAOYSA-N
Synonyms
N1-Boc-5-nitro-1,2-benzenediamine tert-Butyl (2-amino-5-nitrophenyl)carbamate MFCD09835423 tert-butyl N-(2-amino-5-nitrophenyl)carbamate SCHEMBL10033297

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.37
TPSA
107.49

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
1.6
Consensus LogP
2.12
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.47

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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