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Carbamimidic Acid, Methyl Ester, Sulfate (1:1)
CAS: 29427-58-5 | C2H8N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29427-58-5
Molecular Formula:
C2H8N2O5S
Molecular Mass:
172.16 g/mol
Names and Synonyms:
Carbamimidic Acid, Methyl Ester, Sulfate (1:1)
Carbamimidic acid, methyl ester, sulfate (1:1)
Pseudourea, 2-methyl-, sulfate (1:1)
O-Methylpseudourea sulfate
O-Methylisouronium hydrogen sulfate
O-Methylisourea bisulfate
Methyl carbamimidate sulfate
Identifiers:
SMILES:
COC(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
Key Properties
Melting Point
116-119 °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 | 172.16 g/mol | CAS Common Chemistry |
| 172.162 g/mol | RDKit | |
| 172.015392356 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MDFRYRPNRLLJHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-119 °C | CAS Common Chemistry |
| Name | Carbamimidic acid, methyl ester, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.7 Ų | RDKit |
| LogP | -1.126529999999999 | RDKit |
| Molar Refractivity | 33.1005 | RDKit |
