2-amino-9H-xanthen-9-one

• ChemBase ID: 280325
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1(=O)c2c(oc3c1cccc3)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C13H9NO2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,14H2
• InChIKey: JIDPRRVEJMGZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9H-xanthen-9-one
• IUPAC Traditional name: 2-aminoxanthen-9-one
• Synonyms: 2-amino-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD00100368
• PubChem SID: 180665856
• PubChem CID: 2801589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1283371
• LogD (pH = 7.4): 2.1306844
• Log P: 2.1307142
• Molar Refractivity: 61.5167 cm^3
• Polarizability: 23.120178 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%