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CAS 17903-89-8 4-BENZYLOXY-3-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 17903-89-8

4-BENZYLOXY-3-NITROBENZOIC ACID

  • Product code: SSC-079750
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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: 0.1g, 0.25g, 10g, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • 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 17903-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
10g ≥95% 3 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

17903-89-8 / 3-nitro-4-phenylmethoxybenzoic acid

Standard CAS: 17903-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17903-89-8
Multi CAS
No
Molecular Formula
C14H11NO5
Molecular Weight
273.240000
Exact Mass
273.063722
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c16-14(17)11-6-7-13(12(8-11)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
ZPGYWCMZSUFFFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.83
TPSA
89.67

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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