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Molecule
Cyclophosphamide Monohydrate
CAS: 6055-19-2 · C7H17Cl2N2O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6055-19-2
- Molecular Formula
- C7H17Cl2N2O3P
- Molecular Mass
- 279.10 g/mol
Identifiers
CAS Registry Number
6055-19-2
SMILES
O.O=P1(N(CCCl)CCCl)NCCCO1
InChI Key
PWOQRKCAHTVFLB-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2
Names and Synonyms
- Cyclophosphamide Monohydrate Synonym
- 2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide, hydrate (1:1) Synonym
- 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide, monohydrate Synonym
- 2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide, monohydrate Synonym
- 2-[Bis(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide monohydrate Synonym
- Cyclophosphamide monohydrate Synonym
- Endoxan monohydrate Synonym
- Cyclophosphamide hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.10 g/mol | CAS Common Chemistry |
| 279.10400000000004 g/mol | RDKit | |
| 279.104 g/mol | RDKit | |
| 279.098 g/mol | chempirical lib | |
| Canonical SMILES | O=P1(OCCCN1)N(CCCl)CCCl.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWOQRKCAHTVFLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-45 °C | CAS Common Chemistry |
| Name | Cyclophosphamide monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.07000000000001 Ų | RDKit |
| 73.07 Ų | RDKit | |
| LogP | 1.0593 | RDKit |
| Molar Refractivity | 62.805000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 278.035384394 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 |
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200 ppm
180
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20
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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.
External Resources
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MW = 279.10 g/mol. Edit any field — others recompute live.
