3-(aminomethyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol

• ChemBase ID: 274127
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c12c(NCC(C2O)CN)cc(cc1OC)OC
• Canonical SMILES: NCC1CNc2c(C1O)c(OC)cc(c2)OC
• InChI: InChI=1S/C12H18N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,7,12,14-15H,5-6,13H2,1-2H3
• InChIKey: BAOYMHOOASNSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
• IUPAC Traditional name: 3-(aminomethyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
• Synonyms: 3-(aminomethyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol

Database IDs

• MDL Number: MFCD18838737
• PubChem SID: 164330037
• PubChem CID: 54593035

CALCULATED PROPERTIES

• Acid pKa: 13.8915205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.455837
• LogD (pH = 7.4): -2.3613377
• Log P: -0.4916242
• Molar Refractivity: 66.2025 cm^3
• Polarizability: 25.292437 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.278

Product Information

• Purity: 95%