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Aminophylline
CAS: 317-34-0 | C9H16N6O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
317-34-0
Molecular Formula:
C9H16N6O2
Molecular Mass:
240.27 g/mol
Names and Synonyms:
Aminophylline
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1)
Theophylline, compd. with ethylenediamine (2:1)
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1)
Ethylenediamine, compd. with theophylline (1:2)
1,2-Ethanediamine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:2)
Aminocardol
Aminophylline
Ammophyllin
Cardophyllin
Carena
Diaphylline
Diophllin
Dobo
Dura-Tab S.M. Aminophylline
Euphyllin
Euphylline
Eurphyllin
Genophyllin
Inophylline
Lasodex
Linampheta
Metaphylline
Methophylline
Neophyiline
Rectalad-aminophylline
Theolamine
Theophyllamine
Aminophyllin
Tefamin
Theophylline compd. with ethylenediamine
Somophyllin O
Metaphyllin
Cardiofilina
Cardophylin
Phylcardin
Cardiomin
Grifomin
Minaphil
Peterphyllin
Stenovasan
Phyllindon
Theophyllaminum
Euufillin
Norofilina
Vasofilina
Diuxanthine
Theolone
Ethophylline
Theophyldine
Miofilin
Carine
Syntophyllin
Aminofilina
Phyllocontin
Cidophylline
Teofyllamin
Novphyllin
Novophyllin
Aminodur
Minaphol
Diophyllin
Euphyllin CR
Somophyllin
Pylcardin
Theomin
Pecram
Theodrox
Euphyllin CR N 300
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.27 g/mol | CAS Common Chemistry |
| 240.26699999999994 g/mol | RDKit | |
| 240.133473752 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC=NC2N(C(=O)N1C)C.NCCN | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LHRHXWBJUQKYEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aminophylline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.72 Ų | RDKit |
| LogP | -2.1358999999999986 | RDKit |
| Molar Refractivity | 64.68450000000001 | RDKit |
