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Molecule
Gemcitabine Hydrochloride
CAS: 122111-03-9 · C9H12ClF2N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122111-03-9
- Molecular Formula
- C9H12ClF2N3O4
- Molecular Mass
- 299.66 g/mol
Identifiers
CAS Registry Number
122111-03-9
SMILES
Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1
InChI Key
OKKDEIYWILRZIA-OSZBKLCCSA-N
InChI
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
Names and Synonyms
- Gemcitabine Hydrochloride Synonym
- Cytidine, 2′-deoxy-2′,2′-difluoro-, hydrochloride (1:1) Synonym
- Cytidine, 2′-deoxy-2′,2′-difluoro-, monohydrochloride Synonym
- LY 188011 hydrochloride Synonym
- Gemcitabine hydrochloride Synonym
- Gemzar Synonym
- Gemsar Synonym
- Gemcitera Synonym
- GEMORAL Synonym
- 2′-Deoxy-2′,2′-difluorocytidine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.66 g/mol | CAS Common Chemistry |
| 299.661 g/mol | RDKit | |
| 299.658 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKKDEIYWILRZIA-OSZBKLCCSA-N | CAS Common Chemistry |
| Melting Point | 287-292 °C | CAS Common Chemistry |
| Name | Gemcitabine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| 111.59 Ų | RDKit | |
| 106.28 Ų | chempirical lib | |
| LogP | -0.6241300000000001 | RDKit |
| -0.6241 | RDKit | |
| Molar Refractivity | 58.94410000000002 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 299.04843998399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 299.66 g/mol. Edit any field — others recompute live.
