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Benserazide Hydrochloride
CAS: 14919-77-8 | C10H16ClN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14919-77-8
Molecular Formula:
C10H16ClN3O5
Molecular Mass:
293.71 g/mol
Names and Synonyms:
Benserazide Hydrochloride
Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, hydrochloride (1:1)
Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, monohydrochloride
DL-Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, monohydrochloride
Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, monohydrochloride
N-(DL-Seryl)-N′-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride
N′-(DL-Seryl)-N′′-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride
Benserazide hydrochloride
DL-Serine N2-(2,3,4-trihydroxybenzyl)hydrazide hydrochloride
Ro 4-4602
Ro 4-4602/001
Identifiers:
SMILES:
Cl.NC(CO)C(O)=NNCc1ccc(O)c(O)c1O
InChI:
InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H
Key Properties
Melting Point
146-148 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 293.71 g/mol | CAS Common Chemistry |
| 293.707 g/mol | RDKit | |
| 293.07784829199994 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NNCC1=CC=C(O)C(O)=C1O)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ULFCBIUXQQYDEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | Benserazide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.56 Ų | RDKit |
| LogP | -0.4941000000000009 | RDKit |
| Molar Refractivity | 70.6491 | RDKit |
