1-amino-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 255757
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2c(CC1)cccc2)CC(O)CN
• Canonical SMILES: NCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C12H18N2O/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h1-4,12,15H,5-9,13H2
• InChIKey: BYWDGTKESWRSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• Synonyms: 1-amino-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol

Database IDs

• MDL Number: MFCD09737501
• PubChem SID: 164311667
• PubChem CID: 16790720

CALCULATED PROPERTIES

• Acid pKa: 14.532611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6341524
• LogD (pH = 7.4): -2.0805597
• Log P: 0.5272123
• Molar Refractivity: 61.8226 cm^3
• Polarizability: 24.250374 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%