1-amino-4-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 295928
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1ccc2c(c1)C(=O)c1c(ccc(c1C2=O)O)N
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2
• InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-4-hydroxyanthraquinone
• Synonyms: m-Cresolsulfonphthalein; 1-Amino-4-hydroxyanthraquinone; 1-氨基-4-羟基蒽醌

Database IDs

• CAS Number: 116-85-8
• EC Number: 204-163-0
• MDL Number: MFCD00001223
• PubChem SID: 180681459
• PubChem CID: 8323

CALCULATED PROPERTIES

• Acid pKa: 9.155102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0853245
• LogD (pH = 7.4): 3.0786827
• Log P: 3.0862148
• Molar Refractivity: 67.8323 cm^3
• Polarizability: 25.04994 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C

Safety Information

• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 96%