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

• ChemBase ID: 281112
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(cc(cc1)OC)OCCC2N
• Canonical SMILES: COc1ccc2c(c1)OCCC2N
• InChI: InChI=1S/C10H13NO2/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-3,6,9H,4-5,11H2,1H3
• InChIKey: RKCMZVXMWWKKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18651349
• PubChem SID: 180666643
• PubChem CID: 54595383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.209264
• LogD (pH = 7.4): -1.0129666
• Log P: 0.7318736
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.83728 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%