1H,2H,3H,4H-benzo[f]isoquinoline hydrochloride

• ChemBase ID: 244439
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c12c3c(ccc1CNCC2)cccc3.Cl
• Canonical SMILES: C1NCc2c(C1)c1ccccc1cc2.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;/h1-6,14H,7-9H2;1H
• InChIKey: NJDAUACIEKQNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-benzo[f]isoquinoline hydrochloride
• IUPAC Traditional name: 1H,2H,3H,4H-benzo[f]isoquinoline hydrochloride
• Synonyms: 1H,2H,3H,4H-benzo[f]isoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22628531
• PubChem SID: 164300349
• PubChem CID: 71757505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5976416
• LogD (pH = 7.4): 0.5659987
• Log P: 2.5609598
• Molar Refractivity: 59.0658 cm^3
• Polarizability: 24.243368 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%