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

• ChemBase ID: 266926
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(OCCC1N)c(ccc2)C
• Canonical SMILES: NC1CCOc2c1cccc2C
• InChI: InChI=1S/C10H13NO/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-4,9H,5-6,11H2,1H3
• InChIKey: MREWRJVSLAQYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 754958-74-2
• MDL Number: MFCD07374028
• PubChem SID: 164322836
• PubChem CID: 16244408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5483192
• LogD (pH = 7.4): -0.39398277
• Log P: 1.4029663
• Molar Refractivity: 48.6024 cm^3
• Polarizability: 19.09624 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%; 98%