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Molecule
Metepa
CAS: 57-39-6 · C9H18N3OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-39-6
- Molecular Formula
- C9H18N3OP
- Molecular Mass
- 215.24 g/mol
Identifiers
CAS Registry Number
57-39-6
SMILES
CC1CN1P(=O)(N1CC1C)N1CC1C
InChI Key
AVUYXHYHTTVPRX-UHFFFAOYSA-N
InChI
InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3
Names and Synonyms
- Metepa Synonym
- Aziridine, 1,1′,1′′-phosphinylidynetris[2-methyl- Synonym
- Phosphine oxide, tris(2-methyl-1-aziridinyl)- Synonym
- 1,1′,1′′-Phosphinylidynetris[2-methylaziridine] Synonym
- EMT 50003 Synonym
- MAPO Synonym
- Metapoxide Synonym
- Metepa Synonym
- Methaphoxide Synonym
- Methyl aphoxide Synonym
- Tris(2-methyl-1-aziridinyl)phosphine oxide Synonym
- Tris(methylaziridinyl)phosphine oxide Synonym
- Tris(1,2-propylene)phosphoramide Synonym
- Tris(2-methylaziridinyl)phosphine oxide Synonym
- Trimethylaziridinylphosphine oxide Synonym
- Metapa Synonym
- MAPO (chemosterilant) Synonym
- NSC 54054 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.24 g/mol | CAS Common Chemistry |
| 215.237 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metepa | CAS Common Chemistry |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(N1CC1C)(N2CC2C)N3CC3C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVUYXHYHTTVPRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Metepa | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.099999999999994 Ų | RDKit |
| 26.1 Ų | RDKit | |
| LogP | 1.2067999999999999 | RDKit |
| 1.2068 | RDKit | |
| Molar Refractivity | 56.11050000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 215.11874882599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
External Resources
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MW = 215.24 g/mol. Edit any field — others recompute live.
