3-amino-4H-thieno[3,4-c]chromen-4-one

• ChemBase ID: 26687
• Molecular Formular: C11H7NO2S
• Molecular Mass: 217.24378
• Monoisotopic Mass: 217.01974947
• SMILES: c12c(csc2N)c2c(oc1=O)cccc2
• Canonical SMILES: Nc1scc2c1c(=O)oc1c2cccc1
• InChI: InChI=1S/C11H7NO2S/c12-10-9-7(5-15-10)6-3-1-2-4-8(6)14-11(9)13/h1-5H,12H2
• InChIKey: FMRIMMNCSVUDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4H-thieno[3,4-c]chromen-4-one
• IUPAC Traditional name: 3-aminothieno[3,4-c]chromen-4-one
• Synonyms: 3-Amino-4H-thieno[3,4-c]chromen-4-one

Database IDs

• CAS Number: 41078-15-3
• MDL Number: MFCD00128274
• PubChem SID: 160989994
• PubChem CID: 612510

CALCULATED PROPERTIES

• Acid pKa: 17.401567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6928394
• LogD (pH = 7.4): 2.6928394
• Log P: 2.6928394
• Molar Refractivity: 57.9052 cm^3
• Polarizability: 22.909224 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds