7-amino-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one hydrochloride

• ChemBase ID: 40561
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c12c(cc3c(c2)OCO3)C(CC1=O)N.Cl
• Canonical SMILES: NC1CC(=O)c2c1cc1OCOc1c2.Cl
• InChI: InChI=1S/C10H9NO3.ClH/c11-7-3-8(12)6-2-10-9(1-5(6)7)13-4-14-10;/h1-2,7H,3-4,11H2;1H
• InChIKey: MGGDDVHCXUSHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one hydrochloride
• IUPAC Traditional name: 7-amino-2H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one hydrochloride
• Synonyms: 7-Amino-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-one hydrochloride

Database IDs

• CAS Number: 148502-20-9
• MDL Number: MFCD04035629
• PubChem SID: 162045324
• PubChem CID: 24213730

CALCULATED PROPERTIES

• Acid pKa: 15.135029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.577654
• LogD (pH = 7.4): -1.1566242
• Log P: 0.27800408
• Molar Refractivity: 48.5116 cm^3
• Polarizability: 19.18523 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 273 (dec) °C; 270-273°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%