3,4-dihydro-1H-2-benzopyran-1-carboxamide

• ChemBase ID: 248718
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(c2c(CCO1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1OCCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H2,11,12)
• InChIKey: ZPUKOQODOMASGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran-1-carboxamide
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzopyran-1-carboxamide
• Synonyms: 3,4-dihydro-1H-2-benzopyran-1-carboxamide

Database IDs

• MDL Number: MFCD12815828
• PubChem SID: 164304628
• PubChem CID: 60985597

CALCULATED PROPERTIES

• Acid pKa: 15.628537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77190804
• LogD (pH = 7.4): 0.77190804
• Log P: 0.77190804
• Molar Refractivity: 48.5868 cm^3
• Polarizability: 18.783115 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%