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

• ChemBase ID: 241236
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(OCCC1OC)c(N)ccc2
• Canonical SMILES: COC1CCOc2c1cccc2N
• InChI: InChI=1S/C10H13NO2/c1-12-9-5-6-13-10-7(9)3-2-4-8(10)11/h2-4,9H,5-6,11H2,1H3
• InChIKey: JRGWJSOEYJKQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578467
• PubChem SID: 164297146
• PubChem CID: 71756738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7935523
• LogD (pH = 7.4): 0.81040794
• Log P: 0.8106272
• Molar Refractivity: 51.3553 cm^3
• Polarizability: 19.468632 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%