9-methyl-3-methylidene-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase ID: 157521
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cn1c2ccccc2c2c1CCC(=C)C2=O
• Canonical SMILES: C=C1CCc2c(C1=O)c1ccccc1n2C
• InChI: InChI=1S/C14H13NO/c1-9-7-8-12-13(14(9)16)10-5-3-4-6-11(10)15(12)2/h3-6H,1,7-8H2,2H3
• InChIKey: AGQJDIDJKSFVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-methylidene-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: 9-methyl-3-methylidene-1,2-dihydrocarbazol-4-one
• Synonyms: 1,2,3,9-Tetrahydro-9-methyl-3-methylene-4H-carbazol-4-one; Ondansetron Related Compound D (USP); Ondansetron impurity D (PhEur); 9-Methyl-3-methylene-1,2,3,9-tetrahydro-4H-carbazol-4-one

Database IDs

• CAS Number: 99614-64-9
• MDL Number: MFCD08063682
• Beilstein Number: 7920329
• PubChem SID: 162251658
• PubChem CID: 11790505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.818964
• LogD (pH = 7.4): 2.818964
• Log P: 2.818964
• Molar Refractivity: 64.7193 cm^3
• Polarizability: 25.564808 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C14H13NO