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

• ChemBase ID: 244551
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c12OCC(Cc1ccc(c2)OC)N.Cl
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-12-9-3-2-7-4-8(11)6-13-10(7)5-9;/h2-3,5,8H,4,6,11H2,1H3;1H
• InChIKey: MEDKKMCXWLRRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• Synonyms: 7-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride

Database IDs

• MDL Number: MFCD01736333
• PubChem SID: 164300461
• PubChem CID: 3041600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9947015
• LogD (pH = 7.4): -0.85840726
• Log P: 0.96057504
• Molar Refractivity: 49.914 cm^3
• Polarizability: 19.763533 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%