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CAS 83494-25-1 NSC 89798 molecular structure lightbox
CAS RN: 83494-25-1

NSC 89798

  • Product code: SSC-191299
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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: 0.25g, 0.1g, 1g, 5g
  • Available purity: ≥95%
  • 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 83494-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

83494-25-1 / 1-(3-nitrophenyl)prop-2-yn-1-ol

Standard CAS: 83494-25-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83494-25-1
Multi CAS
Yes
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
InChI
InChI=1S/C9H7NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h1,3-6,9,11H
InChIKey
WACRSIOBIWTUMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.89
TPSA
63.37

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.5
Consensus LogP
1.29
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.91

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
2

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