(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl cyclopropanecarboxylate hydrate dihydrochloride

• ChemBase ID: 154290
• Molecular Formular: C30H42Cl2FN3O3
• Molecular Mass: 582.5771832
• Monoisotopic Mass: 581.2587258
• SMILES: CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc1[nH]c2ccccc2n1)OC(=O)C1CC1)F.O.Cl.Cl
• Canonical SMILES: CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2.O.Cl.Cl
• InChI: InChI=1S/C30H38FN3O2.2ClH.H2O/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27;;;/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33);2*1H;1H2/t28-,30-;;;/m0.../s1
• InChIKey: ICVIUVXDXJUZRQ-SHQDEPIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl cyclopropanecarboxylate hydrate dihydrochloride
• IUPAC Traditional name: (1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-3,4-dihydro-1H-naphthalen-2-yl cyclopropanecarboxylate hydrate dihydrochloride
• Synonyms: (1S,2S)-2-(2-(N-[(3-Benzimidazol-2-yl)propyl]-N-methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphtyl cyclopropanecarboxylate dihydrochloride hydrate; NNC55-0396; NNC 55-0396 hydrate

Database IDs

• MDL Number: MFCD12910446
• PubChem SID: 24278523; 162248429
• PubChem CID: 71311835

CALCULATED PROPERTIES

• Acid pKa: 12.543808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1973472
• LogD (pH = 7.4): 3.707381
• Log P: 6.1109104
• Molar Refractivity: 140.6766 cm^3
• Polarizability: 55.951675 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H40Cl2FN3O2 · xH2O

DETAILS

Sigma Aldrich - N0287

Biochem/physiol Actions
Selective T-type calcium channel inhibitor