5,6-dihydrophenanthridine

• ChemBase ID: 259150
• Molecular Formular: C13H11N
• Molecular Mass: 181.23314
• Monoisotopic Mass: 181.08914936
• SMILES: N1c2c(c3c(C1)cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)CNc1c2cccc1
• InChI: InChI=1S/C13H11N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-8,14H,9H2
• InChIKey: YQQRKUQVFWYEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydrophenanthridine
• IUPAC Traditional name: 5,6-dihydrophenanthridine
• Synonyms: 5,6-dihydrophenanthridine

Database IDs

• CAS Number: 27799-79-7
• MDL Number: MFCD12197005
• PubChem SID: 164315060
• PubChem CID: 219966

CALCULATED PROPERTIES

• Acid pKa: 19.907257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8411455
• LogD (pH = 7.4): 2.8444345
• Log P: 2.8444767
• Molar Refractivity: 59.9426 cm^3
• Polarizability: 23.684168 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%; 98%