7-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride

• ChemBase ID: 799349
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: Cl.N(C)C1COc2cc(ccc2C1)OC
• Canonical SMILES: CNC1COc2c(C1)ccc(c2)OC.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-12-9-5-8-3-4-10(13-2)6-11(8)14-7-9;/h3-4,6,9,12H,5,7H2,1-2H3;1H
• InChIKey: JFSUDFVXTHJJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• IUPAC Traditional name: 7-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• Synonyms: (7-Methoxy-chroman-3-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 1187932-66-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7730358
• LogD (pH = 7.4): -0.64406574
• Log P: 1.3931555
• Molar Refractivity: 54.6886 cm^3
• Polarizability: 21.60527 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%