5-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride

• ChemBase ID: 799352
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.c1ccc2OCC(Cc2c1OC)N
• Canonical SMILES: COc1cccc2c1CC(N)CO2.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-12-9-3-2-4-10-8(9)5-7(11)6-13-10;/h2-4,7H,5-6,11H2,1H3;1H
• InChIKey: IETVKUZKGGXYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• Synonyms: 5-methoxy-3,4-dihydro-2H-chromen-3-amine hydrochloride

Database IDs

• CAS Number: 117422-43-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9788622
• LogD (pH = 7.4): -0.7760227
• Log P: 0.96057504
• Molar Refractivity: 49.914 cm^3
• Polarizability: 19.76501 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%