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Barnidipine Hydrochloride
CAS: 104757-53-1 | C27H30ClN3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104757-53-1
Molecular Formula:
C27H30ClN3O6
Molecular Mass:
528.01 g/mol
Names and Synonyms:
Barnidipine Hydrochloride
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)-
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, [S-(R*,R*)]-
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3S)-1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, (4S)-
YM 09730-5
Barnidipine hydrochloride
Identifiers:
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:
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
Key Properties
Melting Point
226-228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.01 g/mol | CAS Common Chemistry |
| 528.0050000000002 g/mol | RDKit | |
| 527.18231336 g/mol | RDKit | |
| 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 |
| LogP | 4.242100000000004 | RDKit |
| Molar Refractivity | 139.8530999999999 | RDKit |
