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CAS 23876-15-5 2-Methyl-3-nitrophenylacetic Acid molecular structure lightbox
CAS RN: 23876-15-5

2-Methyl-3-nitrophenylacetic Acid

  • Product code: SSC-116689
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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, 1000g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 23876-15-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g -- 5 In Stock Beijing Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
10g -- 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Shanghai Inquiry
25g -- 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry
100g -- 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry
1000g -- 0 Out of Stock Hong Kong Inquiry

23876-15-5 / (2-methyl-3-nitrophenyl) acetate

Standard CAS: 23876-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23876-15-5
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CC1=C(C=CC=C1OC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11/h3-5H,1-2H3
InChIKey
XNCSIGUBDMDNJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.14
TPSA
69.44

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.5
Consensus LogP
1.98
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.61

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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