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

• ChemBase ID: 267810
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c12c(OCCC1N)c(OC)ccc2.Cl
• Canonical SMILES: COc1cccc2c1OCCC2N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-12-9-4-2-3-7-8(11)5-6-13-10(7)9;/h2-4,8H,5-6,11H2,1H3;1H
• InChIKey: FBSYDMYNXHKWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD08544292
• PubChem SID: 164323720
• PubChem CID: 47003123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1993833
• LogD (pH = 7.4): -0.9667829
• Log P: 0.7318736
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.83883 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%