5-hydroxy-2-propyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 115388
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(=O)c2c(ccn1CCC)c(O)ccc2
• Canonical SMILES: CCCn1ccc2c(c1=O)cccc2O
• InChI: InChI=1S/C12H13NO2/c1-2-7-13-8-6-9-10(12(13)15)4-3-5-11(9)14/h3-6,8,14H,2,7H2,1H3
• InChIKey: NAZDTCOZWQNPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-propyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-hydroxy-2-propylisoquinolin-1-one
• Synonyms: 5-hydroxy-2-propylisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD11986501
• PubChem SID: 162100491
• PubChem CID: 33677107

CALCULATED PROPERTIES

• Acid pKa: 8.705536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.123402
• LogD (pH = 7.4): 2.1028366
• Log P: 2.1236708
• Molar Refractivity: 59.586 cm^3
• Polarizability: 22.07248 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.302

Product Information

• Purity: 95+%