3-oxa-9,12-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaene

• ChemBase ID: 153054
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: c1cc2c(nc1)c1c(cccn1)C1C2O1
• Canonical SMILES: c1ccc2c(n1)c1ncccc1C1C2O1
• InChI: InChI=1S/C12H8N2O/c1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12/h1-6,11-12H
• InChIKey: GGQHROHZSIPVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-9,12-diazatetracyclo[9.4.0.0^2,^4.0^5,^1^0]pentadeca-1(11),5(10),6,8,12,14-hexaene
• IUPAC Traditional name: 3-oxa-9,12-diazatetracyclo[9.4.0.0^2,^4.0^5,^1^0]pentadeca-1(11),5(10),6,8,12,14-hexaene
• Synonyms: 5,6-Epoxy-5,6-dihydro-[1,10]phenanthroline; 5,6-环氧-5,6-二氢-[1,10]菲咯啉

Database IDs

• CAS Number: 65115-91-5
• MDL Number: MFCD02170901
• PubChem SID: 162247194; 24880951
• PubChem CID: 125182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5312915
• LogD (pH = 7.4): 1.5318333
• Log P: 1.5318402
• Molar Refractivity: 53.6295 cm^3
• Polarizability: 22.411682 Å^3
• Polar Surface Area: 38.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H8N2O

DETAILS

Sigma Aldrich - 578789

Packaging
1, 5 g in glass bottle