3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenol

• ChemBase ID: 267578
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(C(=O)c2cc(O)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15NO2/c18-15-7-3-6-13(10-15)16(19)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10,18H,8-9,11H2
• InChIKey: BFXJXSCXRCMOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenol
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenol
• Synonyms: 3-[(1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD12621750
• PubChem SID: 164323488
• PubChem CID: 28393863

CALCULATED PROPERTIES

• Acid pKa: 8.817234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7318265
• LogD (pH = 7.4): 2.7158353
• Log P: 2.7320344
• Molar Refractivity: 74.8329 cm^3
• Polarizability: 28.147915 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%