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

• ChemBase ID: 267807
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12c(c(cc(c1)C)OC)OCCC2N.Cl
• Canonical SMILES: COc1cc(C)cc2c1OCCC2N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-7-5-8-9(12)3-4-14-11(8)10(6-7)13-2;/h5-6,9H,3-4,12H2,1-2H3;1H
• InChIKey: IPBXHYRVRDTPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD16547652
• PubChem SID: 164323717
• PubChem CID: 47003122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6928984
• LogD (pH = 7.4): -0.48535433
• Log P: 1.2452949
• Molar Refractivity: 55.0656 cm^3
• Polarizability: 21.603058 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%