3-oxa-16-azapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1,5(9),10,12(20)-tetraen-4-one

• ChemBase ID: 105484
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: O=c1oc2c3CCCN4CCCc(cc2c2c1CCC2)c34
• Canonical SMILES: O=c1oc2c3CCCN4c3c(cc2c2c1CCC2)CCC4
• InChI: InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2
• InChIKey: LLSRPENMALNOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-16-azapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1,5(9),10,12(20)-tetraen-4-one
• IUPAC Traditional name: 3-oxa-16-azapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1,5(9),10,12(20)-tetraen-4-one
• Synonyms: COUMARIN 106

Database IDs

• CAS Number: 41175-45-5
• PubChem SID: 162092588
• PubChem CID: 100336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5304847
• LogD (pH = 7.4): 3.5360343
• Log P: 3.5361056
• Molar Refractivity: 83.2363 cm^3
• Polarizability: 31.065573 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02190352

Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.