6-methyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 249055
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1c2c(cc(c1N)C)OCO2
• Canonical SMILES: Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C8H9NO2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-3H,4,9H2,1H3
• InChIKey: PFLGEPXBHVTBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-methyl-2H-1,3-benzodioxol-5-amine
• Synonyms: 6-methyl-2H-1,3-benzodioxol-5-amine; (6-methyl-1,3-benzodioxol-5-yl)amine

Database IDs

• CAS Number: 62052-49-7
• MDL Number: MFCD00666599
• PubChem SID: 164304965
• PubChem CID: 12445340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.260674
• LogD (pH = 7.4): 1.2807131
• Log P: 1.2809747
• Molar Refractivity: 41.5665 cm^3
• Polarizability: 15.703633 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%