Back to Search
Aminophylline
CAS: 317-34-0 | C9H16N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
317-34-0
Molecular Formula:
C9H16N6O2
Molecular Weight:
240.26699999999994 g/mol
Names and Synonyms:
Aminophylline
Cardophylin
Cardiofilina
Metaphyllin
Somophyllin O
Theophylline compd. with ethylenediamine
Tefamin
Aminophyllin
Theophyllamine
Theolamine
Rectalad-aminophylline
Neophyiline
Methophylline
Metaphylline
Linampheta
Lasodex
Inophylline
Genophyllin
Eurphyllin
Euphylline
Euphyllin
Dura-Tab S.M. Aminophylline
Dobo
Diophllin
Diaphylline
Carena
Cardophyllin
Ammophyllin
Aminophylline
Aminocardol
1,2-Ethanediamine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:2)
Ethylenediamine, compd. with theophylline (1:2)
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1)
Theophylline, compd. with ethylenediamine (2:1)
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1)
Euphyllin CR N 300
Theodrox
Pecram
Theomin
Pylcardin
Somophyllin
Euphyllin CR
Diophyllin
Minaphol
Aminodur
Novophyllin
Novphyllin
Teofyllamin
Cidophylline
Phyllocontin
Aminofilina
Syntophyllin
Carine
Miofilin
Theophyldine
Ethophylline
Theolone
Diuxanthine
Vasofilina
Norofilina
Euufillin
Theophyllaminum
Phyllindon
Stenovasan
Peterphyllin
Minaphil
Grifomin
Cardiomin
Phylcardin
Identifiers:
SMILES:
Cn1c(=O)c2nc[nH]c2n(C)c1=O.NCCN
InChI:
InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 240.27 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2NC=NC2N(C(=O)N1C)C.NCCN None | Legacy Database |
| cas-inchi | InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LHRHXWBJUQKYEL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Aminophylline None | Legacy Database |
| LogP | -2.1358999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 240.26699999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 240.133473752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 124.72 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 64.68450000000001 | RDKit |
