Back to Search
Methenamine Mandelate
CAS: 587-23-5 | C14H20N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-23-5
Molecular Formula:
C14H20N4O3
Molecular Mass:
292.34 g/mol
Names and Synonyms:
Methenamine Mandelate
Benzeneacetic acid, α-hydroxy-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1)
Mandelic acid, compd. with hexamethylenetetramine (1:1)
Mandelic acid, salt with (CH2)6N4
Hexamethylenetetramine, compd. with mandelic acid
Hexamethylenetetramine, monomandelate
1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, mono(α-hydroxybenzeneacetate)
Diuramine
Hexamethylenetetramine mandelate
Hexydaline
Mandalay
Mandelamine
Mantropine
Methavin
Penelate
Uromandelin
Uronamin
Hexamethylenetetramine phenylglycolate
Hexamethyleneamine mandelate
Mandurin
Reflux
Renelate
Mandoz
Cedulamin
Uronamine
Mandastat
Mandacon
Uro-Cedulamin
Prov-U-Sep
Mandopan
Mandural
Methenamine mandelate
Mandelic acid methenamine salt
Uroqid
Hexamethylenamine mandelate
Hexamine mandelate
1,3,5,7-Tetraazaadamantane 2-hydroxy-2-phenylacetate
Identifiers:
SMILES:
C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1
InChI:
InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2
Key Properties
Melting Point
129.2-129.5 °C
CAS Common Chemistry
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 | 292.34 g/mol | CAS Common Chemistry |
| 292.339 g/mol | RDKit | |
| 292.15354049999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C=1C=CC=CC1.N12CN3CN(C1)CN(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXNFIJPHRQEWRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.2-129.5 °C | CAS Common Chemistry |
| Name | Methenamine mandelate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.49000000000001 Ų | RDKit |
| LogP | -0.21519999999999873 | RDKit |
| Molar Refractivity | 75.59560000000005 | RDKit |
