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Molecule
Propanoic Acid, 2-Hydroxy-, Compd. With 7-Ethoxy-3,9-Acridinediamine, Hydrate (1:1:1)
CAS: 6402-23-9 · C18H23N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6402-23-9
- Molecular Formula
- C18H23N3O5
- Molecular Mass
- 361.40 g/mol
Identifiers
CAS Registry Number
6402-23-9
SMILES
CC(O)C(=O)O.CCOc1ccc2[nH]c3cc(N)ccc3c(=N)c2c1.O
InChI Key
NYEPHMYJRNWPLA-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3O.C3H6O3.H2O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6;/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6);1H2
Names and Synonyms
- Propanoic Acid, 2-Hydroxy-, Compd. With 7-Ethoxy-3,9-Acridinediamine, Hydrate (1:1:1) Systematic Name
- Propanoic acid, 2-hydroxy-, compd. with 7-ethoxy-3,9-acridinediamine, hydrate (1:1:1) Synonym
- Lactic acid, compd. with 6,9-diamino-2-ethoxyacridine (1:1), monohydrate Synonym
- Propanoic acid, 2-hydroxy-, compd. with 7-ethoxy-3,9-acridinediamine (1:1), monohydrate Synonym
- Acridine, 6,9-diamino-2-ethoxy-, lactate, hydrate Synonym
- 3,9-Acridinediamine, 7-ethoxy-, mono(2-hydroxypropanoate), monohydrate Synonym
- Rivanol monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.40 g/mol | CAS Common Chemistry |
| 361.3980000000001 g/mol | RDKit | |
| 361.398 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C.O.N=1C=2C=CC(OCC)=CC2C(N)=C3C=CC(N)=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N3O.C3H6O3.H2O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6;/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NYEPHMYJRNWPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, compd. with 7-ethoxy-3,9-acridinediamine, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 163.92000000000002 Ų | RDKit |
| 163.92 Ų | RDKit | |
| LogP | 1.4085699999999999 | RDKit |
| 1.4086 | RDKit | |
| Molar Refractivity | 100.17120000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 361.163770836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 361.40 g/mol. Edit any field — others recompute live.
