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Molecule
6-Dmap
CAS: 938-55-6 · C7H9N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 938-55-6
- Molecular Formula
- C7H9N5
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
938-55-6
SMILES
CN(C)c1ncnc2[nH]cnc12
InChI Key
BVIAOQMSVZHOJM-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
Names and Synonyms
- 6-Dmap Synonym
- 9H-Purin-6-amine, N,N-dimethyl- Synonym
- Adenine, N,N-dimethyl- Synonym
- 1H-Purin-6-amine, N,N-dimethyl- Synonym
- Purine, 6-(dimethylamino)- Synonym
- Adenine, N6,N6-dimethyl- Synonym
- N,N-Dimethyl-9H-purin-6-amine Synonym
- N,N-Dimethyladenine Synonym
- 6,6-Dimethyladenine Synonym
- Dimethyladenine Synonym
- 6-(Dimethylamino)purine Synonym
- N,N-Dimethyl-6-aminopurine Synonym
- N6,N6-Dimethyladenine Synonym
- NSC 401568 Synonym
- DMAP Synonym
- 6-DMAP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.184 g/mol | RDKit | |
| 164.192 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN=C(C=2NC=NC12)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BVIAOQMSVZHOJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251-253 °C (decomp) | CAS Common Chemistry |
| Name | 6-DMAP | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.7 Ų | RDKit |
| 52.09 Ų | chempirical lib | |
| LogP | 0.4189 | RDKit |
| Molar Refractivity | 46.010700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 163.08579528799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 163.18 g/mol. Edit any field — others recompute live.
