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CAS 2645-07-0 4-NITROHIPPURIC ACID molecular structure lightbox
CAS RN: 2645-07-0

4-NITROHIPPURIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251202 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-124200
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2645-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

2645-07-0 / 2-[(4-nitrobenzoyl)amino]acetic acid

Standard CAS: 2645-07-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2645-07-0
Multi CAS
No
Molecular Formula
C9H8N2O5
Molecular Weight
224.170000
Exact Mass
224.043321
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N

Physical Properties

Melting Point
268 to 271 °F (NTP, 1992)
Physical Description
4-nitrohippuric acid is a yellow powder. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.07
TPSA
109.54

LogP / Solubility

WLOGP
0.41
MLOGP
0.36
XLogP3
-0.4
Consensus LogP
0.12
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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