7-hydroxy(2H6)-3H-phenoxazin-3-one

• ChemBase ID: 142694
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: c1cc(cc2c1nc1ccc(=O)cc1o2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c(n2)ccc(=O)c1
• InChI: InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
• InChIKey: HSSLDCABUXLXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy(^2H₆)-3H-phenoxazin-3-one
• IUPAC Traditional name: 7-hydroxy(^2H₆)phenoxazin-3-one
• Synonyms: 7-Hydroxy-3H-phenoxazin-3-one-d6; Resorufin-d6; 7-羟基-3H-吩噁嗪-3-酮-d6; 试菌灵-d6

Database IDs

• CAS Number: 1196157-65-9
• MDL Number: MFCD11656671
• PubChem SID: 162236920
• PubChem CID: 53442254

CALCULATED PROPERTIES

• Acid pKa: 6.3501706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7170193
• LogD (pH = 7.4): 0.71729475
• Log P: 1.7741894
• Molar Refractivity: 61.9246 cm^3
• Polarizability: 21.529732 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 96% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 219.11 by atom % calculation
• Empirical Formula (Hill Notation): C12D6HNO3

DETAILS

Sigma Aldrich - 705128

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.