Barnidipine hydrochloride

C₂₇H₃₀ClN₃O₆CAS 104757-53-1528.00 g/mol

Open in Covalent MOL file

Alkene Ester Nitro Secondary amine Tertiary amine

Properties

Molecular formula: C₂₇H₃₀ClN₃O₆
Molar mass: 528.00 g/mol
Exact mass: 527.1823 Da
Melting point: 226–228 °C
logP: 4.24Crippen estimate
Polar surface area: 111.0 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS 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

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

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

Work with Barnidipine hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Barnidipine104713-75-9Free base

Similar compounds

Benidipine hydrochloride91599-74-592 % similar Benidipine105979-17-788 % similar Nicardipine hydrochloride54527-84-370 % similar Nicardipine55985-32-567 % similar Manidipine dihydrochloride89226-75-565 % similar Manidipine120092-68-461 % similar Manidipine89226-50-661 % similar Lercanidipine hydrochloride132866-11-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook