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CAS 1283176-45-3 tert-Butyl (3-chloro-2-nitrophenyl)carbaMate molecular structure lightbox
CAS RN: 1283176-45-3

tert-Butyl (3-chloro-2-nitrophenyl)carbaMate

  • Product code: SSC-035630
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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: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 1283176-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1283176-45-3 / tert-butyl N-(3-chloro-2-nitrophenyl)carbamate

Standard CAS: 1283176-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1283176-45-3
Multi CAS
No
Molecular Formula
C11H13ClN2O4
Molecular Weight
272.680000
Exact Mass
272.056385
SMILES
CC(C)(C)OC(=O)NC1=C(C(=CC=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-8-6-4-5-7(12)9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKey
LTYCCHVOEJTXGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.96
TPSA
81.47

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
3.5
Consensus LogP
3.42
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-1.83

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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