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

• ChemBase ID: 246601
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(OCCC1N)cccc2
• Canonical SMILES: NC1CCOc2c1cccc2
• InChI: InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2
• InChIKey: LCOFMNJNNXWKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 3,4-dihydro-2H-chromen-4-ylamine; CHROMAN-4-YLAMINE; Chroman-4-amine

Database IDs

• CAS Number: 53981-38-7
• MDL Number: MFCD00730969
• PubChem SID: 164302511
• PubChem CID: 4961957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0529904
• LogD (pH = 7.4): -0.86216843
• Log P: 0.88954484
• Molar Refractivity: 43.5612 cm^3
• Polarizability: 17.329132 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%; 95+%; 98%