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Molecule
Carbidopa Monohydrate
CAS: 38821-49-7 · C10H16N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38821-49-7
- Molecular Formula
- C10H16N2O5
- Molecular Mass
- 244.25 g/mol
Identifiers
CAS Registry Number
38821-49-7
SMILES
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O
InChI Key
QTAOMKOIBXZKND-PPHPATTJSA-N
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
Names and Synonyms
- Carbidopa Monohydrate Synonym
- Benzenepropanoic acid, α-hydrazinyl-3,4-dihydroxy-α-methyl-, hydrate (1:1), (αS)- Synonym
- Benzenepropanoic acid, α-hydrazino-3,4-dihydroxy-α-methyl-, monohydrate, (S)- Synonym
- Benzenepropanoic acid, α-hydrazino-3,4-dihydroxy-α-methyl-, monohydrate, (αS)- Synonym
- Carbidopa monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.25 g/mol | CAS Common Chemistry |
| 244.24699999999999 g/mol | RDKit | |
| 244.247 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 |
| -0.8778 | RDKit | |
| Molar Refractivity | 60.45330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 244.105921612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 244.25 g/mol. Edit any field — others recompute live.
