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Molecule
Arprinocid
CAS: 55779-18-5 · C12H9ClFN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55779-18-5
- Molecular Formula
- C12H9ClFN5
- Molecular Mass
- 277.69 g/mol
Identifiers
CAS Registry Number
55779-18-5
SMILES
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl
InChI Key
NAPNOSFRRMHNBJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
Names and Synonyms
- Arprinocid Synonym
- 9H-Purin-6-amine, 9-[(2-chloro-6-fluorophenyl)methyl]- Synonym
- 9-[(2-Chloro-6-fluorophenyl)methyl]-9H-purin-6-amine Synonym
- 6-Amino-9-(2-chloro-6-fluorobenzyl)purine Synonym
- Arprinocid Synonym
- MK 302 Synonym
- Arpocox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.69 g/mol | CAS Common Chemistry |
| 277.68999999999994 g/mol | RDKit | |
| 277.687 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.568 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=CC(Cl)=C1CN2C=NC=3C(=NC=NC32)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=NAPNOSFRRMHNBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C @ Solvent: Acetic acid, Water | CAS Common Chemistry |
| Name | Arprinocid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.62 Ų | RDKit |
| 66.11 Ų | chempirical lib | |
| LogP | 2.2493 | RDKit |
| Molar Refractivity | 70.24740000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 277.05305118800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 277.69 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
