N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

• ChemBase ID: 285725
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: C(=O)(Nc1cc2c(cc1N)OCCO2)c1sccc1
• Canonical SMILES: Nc1cc2OCCOc2cc1NC(=O)c1cccs1
• InChI: InChI=1S/C13H12N2O3S/c14-8-6-10-11(18-4-3-17-10)7-9(8)15-13(16)12-2-1-5-19-12/h1-2,5-7H,3-4,14H2,(H,15,16)
• InChIKey: WHNUKWTXUIXWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• Synonyms: N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD12681622
• PubChem SID: 180671256
• PubChem CID: 43548178

CALCULATED PROPERTIES

• Acid pKa: 10.346493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6587102
• LogD (pH = 7.4): 1.6617055
• Log P: 1.6622186
• Molar Refractivity: 74.1392 cm^3
• Polarizability: 27.11262 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%