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Molecule
BIBR 277SE
CAS: 144701-48-4 · C33H30N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144701-48-4
- Molecular Formula
- C33H30N4O2
- Molecular Mass
- 514.63 g/mol
Identifiers
CAS Registry Number
144701-48-4
SMILES
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChI Key
RMMXLENWKUUMAY-UHFFFAOYSA-N
InChI
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
Names and Synonyms
- BIBR 277SE Synonym
- Micardis Synonym
- Pritor Synonym
- Telmisartan Synonym
- [1,1′-Biphenyl]-2-carboxylic acid, 4′-[(1,4′-dimethyl-2′-propyl[2,6′-bi-1H-benzimidazol]-1′-yl)methyl]- Synonym
- 4′-[(1,4′-Dimethyl-2′-propyl[2,6′-bi-1H-benzimidazol]-1′-yl)methyl][1,1′-biphenyl]-2-carboxylic acid Synonym
- BIBR 277 Synonym
- Telmisartan Synonym
- 4′-[[4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]-2-biphenylcarboxylic acid Synonym
- Telday Synonym
- Kinzalmono Synonym
- Telsar Synonym
- Telsite Synonym
- Telmisartar Synonym
- 2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid Synonym
- 2-(4-[[4-Methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl]phenyl)benzoic acid Synonym
- Tolura Synonym
- Semintra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.63 g/mol | CAS Common Chemistry |
| 514.6290000000004 g/mol | RDKit | |
| 514.629 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C | CAS Common Chemistry |
| InChI | InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) | CAS Common Chemistry |
| InChI Key | InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Telmisartan | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| 68.04 Ų | chempirical lib | |
| LogP | 7.2644200000000065 | RDKit |
| 7.2644 | RDKit | |
| Molar Refractivity | 156.1122999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 514.2368762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 514.63 g/mol. Edit any field — others recompute live.
