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Molecule
Benserazide Hydrochloride
CAS: 14919-77-8 · C10H16ClN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14919-77-8
- Molecular Formula
- C10H16ClN3O5
- Molecular Mass
- 293.71 g/mol
Identifiers
CAS Registry Number
14919-77-8
SMILES
Cl.NC(CO)C(O)=NNCc1ccc(O)c(O)c1O
InChI Key
ULFCBIUXQQYDEI-UHFFFAOYSA-N
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
Names and Synonyms
- Benserazide Hydrochloride Common Name
- Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, hydrochloride (1:1) Synonym
- Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, monohydrochloride Synonym
- DL-Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, monohydrochloride Synonym
- Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, monohydrochloride Synonym
- N-(DL-Seryl)-N′-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride Synonym
- N′-(DL-Seryl)-N′′-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride Synonym
- Benserazide hydrochloride Synonym
- DL-Serine N2-(2,3,4-trihydroxybenzyl)hydrazide hydrochloride Synonym
- Ro 4-4602 Synonym
- Ro 4-4602/001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Molecular Mass | 293.71 g/mol | CAS Common Chemistry |
| 293.707 g/mol | RDKit | |
| 293.704 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.4941 | RDKit | |
| Molar Refractivity | 70.6491 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 293.07784829199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 293.71 g/mol. Edit any field — others recompute live.
