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

• ChemBase ID: 236316
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(c2c(OCC1)cccc2)(C(=O)N)N
• Canonical SMILES: NC(=O)C1(N)CCOc2c1cccc2
• InChI: InChI=1S/C10H12N2O2/c11-9(13)10(12)5-6-14-8-4-2-1-3-7(8)10/h1-4H,5-6,12H2,(H2,11,13)
• InChIKey: WZVJPFDPMBSZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12151799
• PubChem SID: 164292226
• PubChem CID: 20163238

CALCULATED PROPERTIES

• Acid pKa: 15.580289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1626275
• LogD (pH = 7.4): -0.55585355
• Log P: -0.2112673
• Molar Refractivity: 51.5078 cm^3
• Polarizability: 20.374788 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.41

Product Information

• Purity: 95%