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CAS 25216-74-4 N-(TERT-BUTOXYCARBONYL)-3-BROMOANILINE molecular structure lightbox
CAS RN: 25216-74-4

N-(TERT-BUTOXYCARBONYL)-3-BROMOANILINE

  • Product code: SSC-120971
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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, 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • 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 25216-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Beijing Inquiry
5g ≥98% 2 In Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry
100g ≥98% 0 Out of Stock Hong Kong Inquiry

25216-74-4 / tert-butyl N-(3-bromophenyl)carbamate

Standard CAS: 25216-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25216-74-4
Multi CAS
No
Molecular Formula
C11H14BrNO2
Molecular Weight
272.140000
Exact Mass
271.020790
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC=C1)Br
InChI
InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)
InChIKey
VDFBCTSISJDKNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64
TPSA
38.33

LogP / Solubility

WLOGP
3.8
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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