3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 10065
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)CO
• Canonical SMILES: OCc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H13NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7,15H,2,5-6,8H2
• InChIKey: IEMXDQUCFFPIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 2,3-Dihydro-6-hydroxymethyl-(1H)-benzo[ij]quinolizin-5-one; 2-(hydroxymethyl)-6,7-dihydropyrido[3,2,1-ij]quinolin-3(5H)-one; 2,3-Dihydro-6-hydroxymethyl-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• CAS Number: 386704-11-6
• MDL Number: MFCD01567811
• PubChem SID: 160973372
• PubChem CID: 2736132

CALCULATED PROPERTIES

• Acid pKa: 14.9032955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0604446
• LogD (pH = 7.4): 1.060445
• Log P: 1.060445
• Molar Refractivity: 62.4375 cm^3
• Polarizability: 23.401604 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds