Back to Search
Carbidopa Monohydrate
CAS: 38821-49-7 | C10H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38821-49-7
Molecular Formula:
C10H16N2O5
Molecular Mass:
244.25 g/mol
Names and Synonyms:
Carbidopa Monohydrate
Benzenepropanoic acid, α-hydrazinyl-3,4-dihydroxy-α-methyl-, hydrate (1:1), (αS)-
Benzenepropanoic acid, α-hydrazino-3,4-dihydroxy-α-methyl-, monohydrate, (S)-
Benzenepropanoic acid, α-hydrazino-3,4-dihydroxy-α-methyl-, monohydrate, (αS)-
Carbidopa monohydrate
Identifiers:
SMILES:
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O
InChI:
InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
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 | 244.25 g/mol | CAS Common Chemistry |
| 244.24699999999999 g/mol | RDKit | |
| 244.105921612 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NN)(C)CC1=CC=C(O)C(O)=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Carbidopa monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.31 Ų | RDKit |
| LogP | -0.8778000000000001 | RDKit |
| Molar Refractivity | 60.45330000000002 | RDKit |
