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CAS 103054-45-1 1H-Imidazole-4-carboxylicacid,2-(aminosulfonyl)-(9CI) molecular structure lightbox
CAS RN: 103054-45-1

1H-Imidazole-4-carboxylicacid,2-(aminosulfonyl)-(9CI)

  • Product code: SSC-004494
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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 103054-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103054-45-1 / 2-sulfamoyl-1H-imidazole-5-carboxylic acid

2-Sulfamoyl-1H-imidazole-4-carboxylic acid | 2-sulfamoyl-1H-imidazole-5-carboxylic acid | SCHEMBL1490011

Standard CAS: 103054-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103054-45-1
Multi CAS
No
Molecular Formula
C4H5N3O4S
Molecular Weight
191.170000
Exact Mass
191.000077
SMILES
C1=C(NC(=N1)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C4H5N3O4S/c5-12(10,11)4-6-1-2(7-4)3(8)9/h1H,(H,6,7)(H,8,9)(H2,5,10,11)
InChIKey
XRQNHQCPCJANBN-UHFFFAOYSA-N
Synonyms
2-Sulfamoyl-1H-imidazole-4-carboxylic acid 2-sulfamoyl-1H-imidazole-5-carboxylic acid SCHEMBL1490011 1H-Imidazole-4-carboxylicacid,2-(aminosulfonyl)-(9CI) DTXSID80629995

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
36.92
TPSA
126.14

LogP / Solubility

WLOGP
-1.24
MLOGP
-1.1
XLogP3
-1.2
Consensus LogP
-1.18
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.77

Drug-likeness / Medicinal Chemistry

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

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