(4E)-4-(aminomethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 44814
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: C\1(=C\N)/C(=O)OC(=O)c2c1cccc2
• Canonical SMILES: N/C=C\1/C(=O)OC(=O)c2c1cccc2
• InChI: InChI=1S/C10H7NO3/c11-5-8-6-3-1-2-4-7(6)9(12)14-10(8)13/h1-5H,11H2/b8-5+
• InChIKey: KLBJUTPYDVFEQT-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(aminomethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-(aminomethylidene)-2-benzopyran-1,3-dione
• Synonyms: 4-(Aminomethylene)-1H-isochromene-1,3(4H)-dione

Database IDs

• CAS Number: 78364-07-5
• MDL Number: MFCD11553081
• PubChem SID: 162049577
• PubChem CID: 45588456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9960778
• LogD (pH = 7.4): 0.998499
• Log P: 0.99853
• Molar Refractivity: 49.4295 cm^3
• Polarizability: 18.758327 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%