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Methenamine Hippurate
CAS: 5714-73-8 | C15H21N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5714-73-8
Molecular Formula:
C15H21N5O3
Molecular Mass:
319.36 g/mol
Names and Synonyms:
Methenamine Hippurate
Glycine, N-benzoyl-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1)
Hippuric acid, compd. with hexamethylenetetramine (1:1)
Hexamethylenetetramine, monohippurate
1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, compd. with N-benzoylglycine (1:1)
Hexamethylenetetramine hippurate
Hippramine
Hiprex
Methenamine hippurate
Haiprex
Viapta
Hexamethylenetetramine hippuric acid complex
R-657
Urex
Hexamine hippurate
Identifiers:
SMILES:
C1N2CN3CN1CN(C2)C3.O=C(O)CN=C(O)c1ccccc1
InChI:
InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.365 g/mol | RDKit | |
| 319.164439532 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1.N12CN3CN(C1)CN(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROAIXOJGRFKICW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methenamine hippurate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.85000000000001 Ų | RDKit |
| LogP | 0.056000000000002714 | RDKit |
| Molar Refractivity | 84.66860000000005 | RDKit |
