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CAS 5460-31-1 3-Nitro-o-cresol molecular structure lightbox
CAS RN: 5460-31-1

3-Nitro-o-cresol

  • Product code: SSC-162332
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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: 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 5460-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Beijing Inquiry
5g ≥98% 5 In Stock Shanghai Inquiry
10g ≥98% 3 In Stock Beijing Inquiry
25g ≥98% 1 In Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

5460-31-1 / 2-methyl-3-nitrophenol

Standard CAS: 5460-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5460-31-1
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey
GAKLFAZBKQGUBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.5
TPSA
63.37

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
2.1
Consensus LogP
1.71
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.51

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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