15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-ol hydrochloride

• ChemBase ID: 11025
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: c12c3c(CC4c1c(cc(c2OC)OC)CCN4)ccc(c3)O.Cl
• Canonical SMILES: COc1cc2CCNC3c2c(c1OC)c1cc(O)ccc1C3.Cl
• InChI: InChI=1S/C18H19NO3.ClH/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2;/h3-4,8-9,14,19-20H,5-7H2,1-2H3;1H
• InChIKey: VUYGQGRLDTYGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-ol hydrochloride
• IUPAC Traditional name: 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-ol hydrochloride
• Synonyms: 1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol hydrochloride

Database IDs

• CAS Number: 24999-29-9
• MDL Number: MFCD01333452
• PubChem SID: 160974332
• PubChem CID: 2909609

CALCULATED PROPERTIES

• Acid pKa: 10.138912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4739343
• LogD (pH = 7.4): 0.6174971
• Log P: 2.271607
• Molar Refractivity: 85.6389 cm^3
• Polarizability: 34.20362 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false