(12bS)-3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-2,11-diol

• ChemBase ID: 164963
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(cc2c(c1)[C@H]1N(CC2)Cc2c(C1)cc(c(c2)OC)O)OC)O
• Canonical SMILES: COc1cc2CN3CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O
• InChI: InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1
• InChIKey: BWUQAWCUJMATJS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12bS)-3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-2,11-diol
• IUPAC Traditional name: (12bS)-3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-2,11-diol
• Synonyms: (S)-(+)-5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,11-diol; (S)-(+)-Coreximine

Database IDs

• CAS Number: 483-45-4
• PubChem SID: 162259097
• PubChem CID: 7037179

CALCULATED PROPERTIES

• Acid pKa: 9.733739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.59773
• LogD (pH = 7.4): 2.849753
• Log P: 2.8561866
• Molar Refractivity: 92.3909 cm^3
• Polarizability: 35.28105 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C687500

The S-(+)-enantiomer of Coreximine, an alkaloid found in the opium poppy.