2,3-dihydro-1,4-benzodioxin-5-ylmethanamine

• ChemBase ID: 261193
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12c(CN)cccc1OCCO2
• Canonical SMILES: NCc1cccc2c1OCCO2
• InChI: InChI=1S/C9H11NO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-6,10H2
• InChIKey: OKRXRKUGZVMPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine
• Synonyms: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine

Database IDs

• CAS Number: 261633-71-0
• MDL Number: MFCD04972618
• PubChem SID: 164317103
• PubChem CID: 2795040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2650466
• LogD (pH = 7.4): -0.8861223
• Log P: 0.6121468
• Molar Refractivity: 45.4888 cm^3
• Polarizability: 17.997736 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%