bis(4-amino-1,2-dihydronaphthalene-1,2-dione) hydrate

• ChemBase ID: 91806
• Molecular Formular: C20H16N2O5
• Molecular Mass: 364.35144
• Monoisotopic Mass: 364.10592162
• SMILES: O.NC1=CC(=O)C(=O)c2ccccc12.NC1=CC(=O)C(=O)c2ccccc12
• Canonical SMILES: O=C1C=C(N)c2c(C1=O)cccc2.O=C1C=C(N)c2c(C1=O)cccc2.O
• InChI: InChI=1S/2C10H7NO2.H2O/c2*11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;/h2*1-5H,11H2;1H2
• InChIKey: RVCSVNXPEGBQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-amino-1,2-dihydronaphthalene-1,2-dione) hydrate
• IUPAC Traditional name: bis(1,2-naphthalenedione, 4-amino-) hydrate
• Synonyms: 4-Amino-1,2-naphthoquinone hemihydrate; 4-Aminonaphthalene-1,2-dione hemihydrate

Database IDs

• CAS Number: 20814-38-4
• MDL Number: MFCD00167304
• PubChem SID: 162078504
• PubChem CID: 190235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8139821
• LogD (pH = 7.4): 0.8155513
• Log P: 0.81557137
• Molar Refractivity: 49.7148 cm^3
• Polarizability: 18.05123 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant