5-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 115397
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)c2c(c(O)ccc2)CCN1
• Canonical SMILES: O=C1NCCc2c1cccc2O
• InChI: InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12)
• InChIKey: CMNQIVHHHBBVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-hydroxy-3,4-dihydroisoquinolin-1(2H)-one; 3,4-Dihydro-5-hydroxy-1(2H)-isoquinolinone

Database IDs

• CAS Number: 56469-02-4
• MDL Number: MFCD02258901
• PubChem SID: 162100315
• PubChem CID: 13236663

CALCULATED PROPERTIES

• Acid pKa: 8.654706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7835832
• LogD (pH = 7.4): 0.760535
• Log P: 0.78388536
• Molar Refractivity: 45.3236 cm^3
• Polarizability: 16.728361 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.801

Product Information

• Purity: 95+%; 97%