5H,6H,7H,8H,9H-pyrido[3,2-b]indol-9-one

• ChemBase ID: 295104
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1cc2c(c3c([nH]2)CCCC3=O)nc1
• Canonical SMILES: O=C1CCCc2c1c1ncccc1[nH]2
• InChI: InChI=1S/C11H10N2O/c14-9-5-1-3-7-10(9)11-8(13-7)4-2-6-12-11/h2,4,6,13H,1,3,5H2
• InChIKey: FATNUJIDKOPJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-pyrido[3,2-b]indol-9-one
• IUPAC Traditional name: 5H,6H,7H,8H-pyrido[3,2-b]indol-9-one
• Synonyms: 5,6,7,8-Tetrahydro-9H-pyrido[3,2-b]indol-9-one

Database IDs

• CAS Number: 198141-12-7
• PubChem SID: 180680635
• PubChem CID: 10773892

CALCULATED PROPERTIES

• Acid pKa: 11.296585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3082387
• LogD (pH = 7.4): 1.3120602
• Log P: 1.3121582
• Molar Refractivity: 52.9158 cm^3
• Polarizability: 21.357521 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%