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CAS 22813-32-7 2-(2-NitroiMidazol-1-yl)acetic acid molecular structure lightbox
CAS RN: 22813-32-7

2-(2-NitroiMidazol-1-yl)acetic acid

  • Product code: SSC-111048
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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: 1g
  • Available purity: ≥95%
  • 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 22813-32-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22813-32-7 / 2-(2-nitroimidazol-1-yl)acetic acid

Standard CAS: 22813-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22813-32-7
Multi CAS
No
Molecular Formula
C5H5N3O4
Molecular Weight
171.110000
Exact Mass
171.028006
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C5H5N3O4/c9-4(10)3-7-2-1-6-5(7)8(11)12/h1-2H,3H2,(H,9,10)
InChIKey
TYDGDUVFDYKZMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
36.52
TPSA
98.26

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.11
XLogP3
-0.4
Consensus LogP
-0.21
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.03
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)
-3.85

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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