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Molecule
Dabigatran
CAS: 211914-51-1 · C25H25N7O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 211914-51-1
- Molecular Formula
- C25H25N7O3
- Molecular Mass
- 471.52 g/mol
Identifiers
CAS Registry Number
211914-51-1
SMILES
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChI Key
YBSJFWOBGCMAKL-UHFFFAOYSA-N
InChI
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
Names and Synonyms
- Dabigatran Synonym
- BIBR 953ZW Synonym
- Dabigatran Synonym
- BIBR 953 Synonym
- β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl- Synonym
- N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.52 g/mol | CAS Common Chemistry |
| 471.52100000000024 g/mol | RDKit | |
| 471.521 g/mol | RDKit | |
| 472.529 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCN(C(=O)C=1C=CC2=C(N=C(N2C)CNC3=CC=C(C=C3)C(=N)N)C1)C4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=YBSJFWOBGCMAKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-277 °C | CAS Common Chemistry |
| Name | Dabigatran | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 150.21999999999997 Ų | RDKit |
| 150.22 Ų | RDKit | |
| 144.15 Ų | chempirical lib | |
| LogP | 2.985970000000001 | RDKit |
| 2.986 | RDKit | |
| Molar Refractivity | 133.66509999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 471.20188766 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
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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.
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MW = 471.52 g/mol. Edit any field — others recompute live.
