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

• ChemBase ID: 287879
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: NC1CCOc2c1cc(OC)cc2
• Canonical SMILES: COc1ccc2c(c1)C(N)CCO2
• InChI: InChI=1S/C10H13NO2/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6,9H,4-5,11H2,1H3
• InChIKey: APTWFKUWDZQXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 6-Methoxychroman-4-amine

Database IDs

• CAS Number: 81816-60-6
• MDL Number: MFCD07374070
• PubChem SID: 180673410
• PubChem CID: 12792148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1945736
• LogD (pH = 7.4): -0.9456802
• Log P: 0.7318736
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.836372 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%