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CAS 13684-28-1 METHYL 2-HYDROXY-4-NITROBENZOATE molecular structure lightbox
CAS RN: 13684-28-1

METHYL 2-HYDROXY-4-NITROBENZOATE

  • Product code: SSC-046024
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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, 1g, 0.1g, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • 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 13684-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

13684-28-1 / methyl 2-hydroxy-4-nitrobenzoate

Standard CAS: 13684-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13684-28-1
Multi CAS
No
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
SMILES
COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO5/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,10H,1H3
InChIKey
DODUOCYKSQVFSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.1
TPSA
89.67

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
2.7
Consensus LogP
1.58
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.15

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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