6-(1H-pyrrol-1-yl)-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 51772
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cc2c(cc1N)OCO2)n1cccc1
• Canonical SMILES: Nc1cc2OCOc2cc1n1cccc1
• InChI: InChI=1S/C11H10N2O2/c12-8-5-10-11(15-7-14-10)6-9(8)13-3-1-2-4-13/h1-6H,7,12H2
• InChIKey: HPRMSIARSKWFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrrol-1-yl)-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-(pyrrol-1-yl)-2H-1,3-benzodioxol-5-amine
• Synonyms: 6-(1H-Pyrrol-1-yl)-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD16622819
• PubChem SID: 162056535
• PubChem CID: 49757466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3949385
• LogD (pH = 7.4): 1.4619747
• Log P: 1.4629
• Molar Refractivity: 66.2777 cm^3
• Polarizability: 21.906485 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 51 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%