(1S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-ol

• ChemBase ID: 127559
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: O(c1cc2c(c(O)c1OC)CCN(C)[C@H]2C)C
• Canonical SMILES: COc1cc2[C@H](C)N(C)CCc2c(c1OC)O
• InChI: InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1
• InChIKey: HRJQUAXWKYISJC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-ol
• IUPAC Traditional name: gigantine
• Synonyms: Gigantine

Database IDs

• CAS Number: 32829-58-6
• PubChem SID: 162221878
• PubChem CID: 442237
• Chemspider ID: 390724
• Wikipedia Title: Gigantine

CALCULATED PROPERTIES

• Acid pKa: 10.091294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.070860654
• LogD (pH = 7.4): 1.4850769
• Log P: 1.7521982
• Molar Refractivity: 67.2364 cm^3
• Polarizability: 25.89452 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true