methyl({2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethyl})amine

• ChemBase ID: 92489
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: O1c2csc(c2OCC1)CNC
• Canonical SMILES: CNCc1scc2c1OCCO2
• InChI: InChI=1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3
• InChIKey: OKANPAKWXRYBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethyl})amine
• IUPAC Traditional name: methyl({2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethyl})amine
• Synonyms: N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine; N-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine; 2,3-Dihydro-5-[(methylamino)methyl]thieno[3,4-b][1,4]dioxine 95%

Database IDs

• CAS Number: 859851-03-9
• MDL Number: MFCD08271957
• PubChem SID: 162079187
• PubChem CID: 7537662

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9396045
• LogD (pH = 7.4): -0.31917724
• Log P: 0.9576085
• Molar Refractivity: 47.1533 cm^3
• Polarizability: 18.516285 Å^3
• Polar Surface Area: 30.49 Å^2

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 95%