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CAS 18495-15-3 3-HYDROXY-4-NITROBENZONITRILE molecular structure lightbox
CAS RN: 18495-15-3

3-HYDROXY-4-NITROBENZONITRILE

  • Product code: SSC-085520
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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
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 18495-15-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

18495-15-3 / 3-hydroxy-4-nitrobenzonitrile

Standard CAS: 18495-15-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18495-15-3
Multi CAS
No
Molecular Formula
C7H4N2O3
Molecular Weight
164.120000
Exact Mass
164.022192
SMILES
C1=CC(=C(C=C1C#N)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)7(10)3-5/h1-3,10H
InChIKey
JHNIFYUIFUWEFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.48
TPSA
87.16

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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