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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
Names and Synonyms:
Procarbazine Hydrochloride
Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazinyl)methyl]-, hydrochloride (1:1)
p-Toluamide, N-isopropyl-α-(2-methylhydrazino)-, monohydrochloride
Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-, monohydrochloride
NSC 77213
Ibenzmethyzine hydrochloride
Ibenzmethyzin hydrochloride
IBZ
2-[p-(Isopropylcarbamoyl)benzyl]-1-methylhydrazine hydrochloride
N-Isopropyl-p-(2-methylhydrazinomethyl)benzamide hydrochloride
N-Isopropyl-α-(2-methylhydrazino)-p-toluamide hydrochloride
MBH
1-Methyl-2-[p-(isopropylcarbamoyl)benzyl]hydrazine hydrochloride
Natulan
Natulan hydrochloride
Procarbazine hydrochloride
Ro 4-6467
Matulane
Natulanar
MIH hydrochloride
Ro 4 6467/1
NCI-C 01810
Nathulane
PCB hydrochloride
Indicarb
Identifiers:
SMILES:
CNNCc1ccc(C(=O)NC(C)C)cc1.Cl
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
Key Properties
Melting Point
223-226 °C
CAS Common Chemistry
Density
8.30 g/cm³
CAS Common Chemistry
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 | 257.77 g/mol | CAS Common Chemistry |
| 257.765 g/mol | RDKit | |
| 257.12948994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 72.19160000000004 | RDKit |
