bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride

• ChemBase ID: 153868
• Molecular Formular: C70H82Cl2N6O13
• Molecular Mass: 1286.33848
• Monoisotopic Mass: 1284.53169207
• SMILES: CC1=C(C(C(=CN1)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.CC1=C(C(C(=CN1)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.O.Cl.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C.COC(=O)C1=C(C)NC=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C.O.Cl.Cl
• InChI: InChI=1S/2C35H39N3O6.2ClH.H2O/c2*1-24-31(34(40)43-5)32(27-17-12-18-28(21-27)38(41)42)30(22-36-24)33(39)44-35(2,3)23-37(4)20-19-29(25-13-8-6-9-14-25)26-15-10-7-11-16-26;;;/h2*6-18,21-22,29,32,36H,19-20,23H2,1-5H3;2*1H;1H2
• InChIKey: XHYVXSOMAJJHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride
• IUPAC Traditional name: bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride
• Synonyms: Lercanidipine hydrochloride hemihydrate; Lercanidipine 盐酸盐

Database IDs

• CAS Number: 132866-11-6(anhydrous)
• PubChem SID: 162248007; 24724527
• PubChem CID: 16078983

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8229675
• LogD (pH = 7.4): 4.379491
• Log P: 6.337477
• Molar Refractivity: 172.0339 cm^3
• Polarizability: 65.5786 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow powder

Safety Information

• Storage Condition: desiccated; protect from light
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C36H41N3O6 · HCl · 0.5H2O

DETAILS

Sigma Aldrich - L6668

Biochem/physiol Actions
Lercanidipine hydrochloride is a L-type (Cav1.2b) vascular channel antagonist; L-type (Cav1.2a) cardiac channel agonistvoltage-dependent and highly lipophylic compound, which exhibits a slower onset and longer duration of action than other calcium channel antagonists; an antihypertensive agent in patients with mild-to-moderate hypertension; more vasoselective than lacidipine and amlodipine .