[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

• ChemBase ID: 802214
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(N)[C@H]1Oc2c(OC1)cccc2
• Canonical SMILES: NC[C@@H]1COc2c(O1)cccc2
• InChI: InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2/t7-/m1/s1
• InChIKey: JHNURUNMNRSGRO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
• IUPAC Traditional name: (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanamine
• Synonyms: (R)-2,3-DIHYDRO-1,4-BENZODIOXIN-2-METHANAMINE

Database IDs

• CAS Number: 46049-48-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1675088
• LogD (pH = 7.4): -0.8878898
• Log P: 0.7491616
• Molar Refractivity: 44.6354 cm^3
• Polarizability: 18.002054 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%