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CAS 1255870-63-3 2-ethyoxyl-4-broMobenzonitrile molecular structure lightbox
CAS RN: 1255870-63-3

2-ethyoxyl-4-broMobenzonitrile

  • Product code: SSC-030341
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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, 25g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1255870-63-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Shanghai Inquiry
25g >97% 5 In Stock Beijing Inquiry
10g >97% 1 In Stock Shenzhen Inquiry

1255870-63-3 / 4-bromo-2-ethoxybenzonitrile

Standard CAS: 1255870-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255870-63-3
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
CCOC1=C(C=CC(=C1)Br)C#N
InChI
InChI=1S/C9H8BrNO/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKey
BYYLYSYPEWKIPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.03
TPSA
33.02

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

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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