6-amino-1H-phenalen-1-one

• ChemBase ID: 76144
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: O=C1C=Cc2ccc(c3c2c1ccc3)N
• Canonical SMILES: O=C1C=Cc2c3c1cccc3c(cc2)N
• InChI: InChI=1S/C13H9NO/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7H,14H2
• InChIKey: LNWQVXDBQBAGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H-phenalen-1-one
• IUPAC Traditional name: 6-aminophenalen-1-one
• Synonyms: 6-Amino-1-phenalenone; 6-Amino-1H-phenalen-1-one; 6-氨基-1-次联苯甲酮

Database IDs

• CAS Number: 70402-14-1
• MDL Number: MFCD00226954
• Beilstein Number: 2720345
• PubChem SID: 24846251; 162041059
• PubChem CID: 587481

CALCULATED PROPERTIES

• Acid pKa: 16.763853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0727072
• LogD (pH = 7.4): 2.077568
• Log P: 2.0776303
• Molar Refractivity: 61.9696 cm^3
• Polarizability: 23.72378 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0%; ≥97.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C13H9NO