9,13-dioxa-14-azatricyclo[6.5.1.02,7]tetradeca-2,4,6-trien-14-ylmethanol

• ChemBase ID: 297463
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1ccc2c(c1)C1N(C2OCCCO1)CO
• Canonical SMILES: OCN1C2OCCCOC1c1c2cccc1
• InChI: InChI=1S/C12H15NO3/c14-8-13-11-9-4-1-2-5-10(9)12(13)16-7-3-6-15-11/h1-2,4-5,11-12,14H,3,6-8H2
• InChIKey: DGCCMBUZYIXLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,13-dioxa-14-azatricyclo[6.5.1.0^2,^7]tetradeca-2,4,6-trien-14-ylmethanol
• IUPAC Traditional name: 9,13-dioxa-14-azatricyclo[6.5.1.0^2,^7]tetradeca-2,4,6-trien-14-ylmethanol
• Synonyms: 4a,8b-Dihydro-2H-1,4-dioxa-8c-azapentaleno[1,6-ab]inden-2a(3H)-ylmethanol; 1,3-丙二氧基-异吲哚啉-2-甲醇

Database IDs

• MDL Number: MFCD00109322
• PubChem SID: 180682994
• PubChem CID: 73995216

CALCULATED PROPERTIES

• Acid pKa: 13.993911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5318727
• LogD (pH = 7.4): 1.5321057
• Log P: 1.5321088
• Molar Refractivity: 58.7157 cm^3
• Polarizability: 23.44098 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否