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CAS 71176-55-1 5-NITRO-M-XYLENE-ALPHA,ALPHA’-DIOL molecular structure lightbox
CAS RN: 71176-55-1

5-NITRO-M-XYLENE-ALPHA,ALPHA’-DIOL

  • Product code: SSC-180836
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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, 5g, 10g
  • Available purity: ≥96%
  • 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 71176-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 4 In Stock Beijing Inquiry
0.25g ≥96% 2 In Stock Shenzhen Inquiry
5g ≥96% 0 Out of Stock Shanghai Inquiry
10g ≥96% 0 Out of Stock Beijing Inquiry

71176-55-1 / [3-(hydroxymethyl)-5-nitrophenyl]methanol

Standard CAS: 71176-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71176-55-1
Multi CAS
No
Molecular Formula
C8H9NO4
Molecular Weight
183.160000
Exact Mass
183.053158
InChI
InChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2
InChIKey
FTLFITNFXXERLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.94
TPSA
83.6

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
Consensus LogP
0.36
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-3.43

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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