5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol

• ChemBase ID: 135402
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: Cc1nc2c(o1)CCc1ccccc1C2O
• Canonical SMILES: Cc1nc2c(o1)CCc1c(C2O)cccc1
• InChI: InChI=1S/C13H13NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-5,13,15H,6-7H2,1H3
• InChIKey: TXKVXQAFACOKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-oxa-4-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
• IUPAC Traditional name: 5-methyl-6-oxa-4-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
• Synonyms: 9,10-Dihydro-2-methyl-4H-benzo[5,6]cyclohept[1,2-d]oxazol-4-ol; 9,10-二氢-2-甲基-4H-苯并[5,6]环庚三烯并[1,2-d]噁唑-4-醇

Database IDs

• CAS Number: 28237-14-1
• EC Number: 248-922-4
• MDL Number: MFCD00005011
• PubChem SID: 162229676; 24852828
• PubChem CID: 612016

CALCULATED PROPERTIES

• Acid pKa: 12.76541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6159527
• LogD (pH = 7.4): 1.615962
• Log P: 1.615964
• Molar Refractivity: 60.1714 cm^3
• Polarizability: 22.91676 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H13NO2

DETAILS

Sigma Aldrich - 214329

Packaging
5 g in glass bottle