[4-(thiophen-2-yl)oxan-4-yl]methanamine

• ChemBase ID: 77627
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: O1CCC(c2cccs2)(CC1)CN
• Canonical SMILES: NCC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H15NOS/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7H,3-6,8,11H2
• InChIKey: LBEBHUWSRFXHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-yl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(thiophen-2-yl)oxan-4-yl]methanamine
• Synonyms: [4-(Thien-2-yl)tetrahydro-2H-pyran-4-yl]methylamine; 4-(Aminomethyl)-4-(thien-2-yl)tetrahydro-2H-pyran 97%; (4-thien-2-yltetrahydropyran-4-yl)methylamine

Database IDs

• CAS Number: 906422-74-0
• MDL Number: MFCD09817518
• PubChem SID: 162042499
• PubChem CID: 24229669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7422231
• LogD (pH = 7.4): -0.6449951
• Log P: 1.2210141
• Molar Refractivity: 54.5953 cm^3
• Polarizability: 21.436016 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/0.2mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%