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

• ChemBase ID: 293633
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: NC1CCOc2c1cc(OC)cc2.Cl
• Canonical SMILES: COc1ccc2c(c1)C(N)CCO2.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10;/h2-3,6,9H,4-5,11H2,1H3;1H
• InChIKey: UOSQHESJUHEMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67858-19-9
• MDL Number: MFCD09026795
• PubChem SID: 180679164
• PubChem CID: 20306577

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+%