3-hydroxypyrido[1,2-a]indole-10-carbonitrile

• ChemBase ID: 42383
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: n12c(c(c3c1cc(cc3)O)C#N)cccc2
• Canonical SMILES: N#Cc1c2ccccn2c2c1ccc(c2)O
• InChI: InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
• InChIKey: OPRUTASSYAGEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyrido[1,2-a]indole-10-carbonitrile
• IUPAC Traditional name: 3-hydroxypyrido[1,2-a]indole-10-carbonitrile
• Synonyms: 3-Hydroxypyrido[1,2-a]indole-10-carbonitrile

Database IDs

• MDL Number: MFCD01568483
• PubChem SID: 162047146
• PubChem CID: 738092

CALCULATED PROPERTIES

• Acid pKa: 8.97933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1810255
• LogD (pH = 7.4): 2.169949
• Log P: 2.1811686
• Molar Refractivity: 62.1709 cm^3
• Polarizability: 24.860664 Å^3
• Polar Surface Area: 48.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 240 °C; 239-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%