2-(thiophen-3-yl)ethan-1-amine

• ChemBase ID: 59507
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: s1cc(cc1)CCN
• Canonical SMILES: NCCc1cscc1
• InChI: InChI=1S/C6H9NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1,3,7H2
• InChIKey: OANLWIQYRRVBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(thiophen-3-yl)ethanamine
• Synonyms: [2-(3-Thienyl)ethyl]amine; 2-(Thiophen-3-yl)ethanaMine; 2-thien-3-ylethanamine

Database IDs

• CAS Number: 59311-67-0
• MDL Number: MFCD00176329
• PubChem SID: 162064270
• PubChem CID: 12258737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8367493
• LogD (pH = 7.4): -1.0647765
• Log P: 1.1681174
• Molar Refractivity: 36.3922 cm^3
• Polarizability: 14.099807 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.189
• Hydrophobicity(logP): 1.079

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%