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Molecule
Methenamine Mandelate
CAS: 587-23-5 · C14H20N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 587-23-5
- Molecular Formula
- C14H20N4O3
- Molecular Mass
- 292.34 g/mol
Identifiers
CAS Registry Number
587-23-5
SMILES
C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1
InChI Key
UXNFIJPHRQEWRQ-UHFFFAOYSA-N
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
Names and Synonyms
- Methenamine Mandelate Common Name
- Benzeneacetic acid, α-hydroxy-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1) Synonym
- Mandelic acid, compd. with hexamethylenetetramine (1:1) Synonym
- Mandelic acid, salt with (CH2)6N4 Synonym
- Hexamethylenetetramine, compd. with mandelic acid Synonym
- Hexamethylenetetramine, monomandelate Synonym
- 1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, mono(α-hydroxybenzeneacetate) Synonym
- Diuramine Synonym
- Hexamethylenetetramine mandelate Synonym
- Hexydaline Synonym
- Mandalay Synonym
- Mandelamine Synonym
- Mantropine Synonym
- Methavin Synonym
- Penelate Synonym
- Uromandelin Synonym
- Uronamin Synonym
- Hexamethylenetetramine phenylglycolate Synonym
- Hexamethyleneamine mandelate Synonym
- Mandurin Synonym
- Reflux Synonym
- Renelate Synonym
- Mandoz Synonym
- Cedulamin Synonym
- Uronamine Synonym
- Mandastat Synonym
- Mandacon Synonym
- Uro-Cedulamin Synonym
- Prov-U-Sep Synonym
- Mandopan Synonym
- Mandural Synonym
- Methenamine mandelate Synonym
- Mandelic acid methenamine salt Synonym
- Uroqid Synonym
- Hexamethylenamine mandelate Synonym
- Hexamine mandelate Synonym
- 1,3,5,7-Tetraazaadamantane 2-hydroxy-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.34 g/mol | CAS Common Chemistry |
| 292.339 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 |
| 70.49 Ų | RDKit | |
| 69.57 Ų | chempirical lib | |
| LogP | -0.21519999999999873 | RDKit |
| -0.2152 | RDKit | |
| Molar Refractivity | 75.59560000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 292.15354049999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 292.34 g/mol. Edit any field — others recompute live.
