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Molecule
Barnidipine Hydrochloride
CAS: 104757-53-1 · C27H30ClN3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104757-53-1
- Molecular Formula
- C27H30ClN3O6
- Molecular Mass
- 528.01 g/mol
Identifiers
CAS Registry Number
104757-53-1
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl
InChI Key
XEMPUKIZUCIZEY-YSCHMLPRSA-N
InChI
InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25-;/m0./s1
Names and Synonyms
- Barnidipine Hydrochloride Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl] ester, hydrochloride (1:1), (4S)- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, [S-(R*,R*)]- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3S)-1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, (4S)- Synonym
- YM 09730-5 Synonym
- Barnidipine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.01 g/mol | CAS Common Chemistry |
| 528.0050000000002 g/mol | RDKit | |
| 528.005 g/mol | RDKit | |
| 528.002 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CC2)C1C=4C=CC=C(C4)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XEMPUKIZUCIZEY-YSCHMLPRSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Barnidipine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.00999999999999 Ų | RDKit |
| 111.01 Ų | RDKit | |
| 105.94 Ų | chempirical lib | |
| LogP | 4.242100000000004 | RDKit |
| 4.2421 | RDKit | |
| 4.09 | chempirical lib | |
| Molar Refractivity | 139.8530999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 527.18231336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 528.01 g/mol. Edit any field — others recompute live.
