(3S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 802956
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: [C@H]1(COc2ccc(cc2C1)OC)N
• Canonical SMILES: COc1ccc2c(c1)C[C@@H](CO2)N
• InChI: InChI=1S/C10H13NO2/c1-12-9-2-3-10-7(5-9)4-8(11)6-13-10/h2-3,5,8H,4,6,11H2,1H3/t8-/m0/s1
• InChIKey: IASHMYRTZOKHKP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: (3S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (3S)-6-METHOXYCHROMAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9864614
• LogD (pH = 7.4): -0.81391346
• Log P: 0.96057504
• Molar Refractivity: 49.914 cm^3
• Polarizability: 19.763275 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%