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Molecule
Procarbazine Hydrochloride
CAS: 366-70-1 · C12H20ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 366-70-1
- Molecular Formula
- C12H20ClN3O
- Molecular Mass
- 257.77 g/mol
Identifiers
CAS Registry Number
366-70-1
SMILES
CNNCc1ccc(C(=O)NC(C)C)cc1.Cl
InChI Key
DERJYEZSLHIUKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H
Names and Synonyms
- Procarbazine Hydrochloride Common Name
- Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazinyl)methyl]-, hydrochloride (1:1) Synonym
- p-Toluamide, N-isopropyl-α-(2-methylhydrazino)-, monohydrochloride Synonym
- Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-, monohydrochloride Synonym
- NSC 77213 Synonym
- Ibenzmethyzine hydrochloride Synonym
- Ibenzmethyzin hydrochloride Synonym
- IBZ Synonym
- 2-[p-(Isopropylcarbamoyl)benzyl]-1-methylhydrazine hydrochloride Synonym
- N-Isopropyl-p-(2-methylhydrazinomethyl)benzamide hydrochloride Synonym
- N-Isopropyl-α-(2-methylhydrazino)-p-toluamide hydrochloride Synonym
- MBH Synonym
- 1-Methyl-2-[p-(isopropylcarbamoyl)benzyl]hydrazine hydrochloride Synonym
- Natulan Synonym
- Natulan hydrochloride Synonym
- Procarbazine hydrochloride Synonym
- Ro 4-6467 Synonym
- Matulane Synonym
- Natulanar Synonym
- MIH hydrochloride Synonym
- Ro 4 6467/1 Synonym
- NCI-C 01810 Synonym
- Nathulane Synonym
- PCB hydrochloride Synonym
- Indicarb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.77 g/mol | CAS Common Chemistry |
| 257.765 g/mol | RDKit | |
| 257.762 g/mol | chempirical lib | |
| Density | 8.30 g/cm³ | CAS Common Chemistry |
| 8.3 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.O=C(NC(C)C)C1=CC=C(C=C1)CNNC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DERJYEZSLHIUKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-226 °C | CAS Common Chemistry |
| Name | Procarbazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.16 Ų | RDKit |
| LogP | 1.4705999999999997 | RDKit |
| 1.4706 | RDKit | |
| Molar Refractivity | 72.19160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 257.12948994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 257.77 g/mol; density = 8.300 g/mL. Edit any field — others recompute live.
