bis((9R)-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-3,4-diol) hydrate dihydrochloride

• ChemBase ID: 313115
• Molecular Formular: C34H38Cl2N2O5
• Molecular Mass: 625.58192
• Monoisotopic Mass: 624.21577769
• SMILES: c1(ccc2c(c1O)c1c3[C@@H](C2)N(CCc3ccc1)C)O.Cl.O.c1(ccc2c(c1O)c1c3[C@@H](C2)N(CCc3ccc1)C)O.Cl
• Canonical SMILES: CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.O.Cl.Cl
• InChI: InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1
• InChIKey: CXWQXGNFZLHLHQ-DPFCLETOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((9R)-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaene-3,4-diol) hydrate dihydrochloride
• IUPAC Traditional name: bis(apomorphine) hydrate dihydrochloride
• Synonyms: r(-) apomorphine hydrochloride hemihydrate

Database IDs

• CAS Number: 41372-20-7

CALCULATED PROPERTIES

• Acid pKa: 9.259065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79732925
• LogD (pH = 7.4): 2.5251532
• Log P: 2.8666353
• Molar Refractivity: 79.9881 cm^3
• Polarizability: 31.638338 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl Hemihydrate