methyl({[4-(thiophen-2-yl)oxan-4-yl]methyl})amine

• ChemBase ID: 77757
• Molecular Formular: C11H17NOS
• Molecular Mass: 211.32378
• Monoisotopic Mass: 211.10308517
• SMILES: O1CCC(c2cccs2)(CC1)CNC
• Canonical SMILES: CNCC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C11H17NOS/c1-12-9-11(4-6-13-7-5-11)10-3-2-8-14-10/h2-3,8,12H,4-7,9H2,1H3
• InChIKey: DBLNZQVTWSJQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(thiophen-2-yl)oxan-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[4-(thiophen-2-yl)oxan-4-yl]methyl})amine
• Synonyms: N-Methyl-(4-thien-2-yltetrahydro-2H-pyran-4-yl)methylamine; 4-[(Methylamino)methyl]-4-thien-2-yltetrahydro-2H-pyran 97%; N-methyl-(4-thien-2-yltetrahydropyran-4-yl)methylamine

Database IDs

• CAS Number: 916790-87-9
• MDL Number: MFCD09879934
• PubChem SID: 162042626
• PubChem CID: 24229671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5684469
• LogD (pH = 7.4): -0.9133966
• Log P: 1.6535946
• Molar Refractivity: 59.3699 cm^3
• Polarizability: 23.276 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%