N-(2-aminoethyl)thiophene-2-carboxamide

• ChemBase ID: 254233
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1(C(=O)NCCN)sccc1
• Canonical SMILES: NCCNC(=O)c1cccs1
• InChI: InChI=1S/C7H10N2OS/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)
• InChIKey: HKAFVQQLGBEDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)thiophene-2-carboxamide
• Synonyms: N-(2-aminoethyl)thiophene-2-carboxamide

Database IDs

• CAS Number: 58827-15-9
• MDL Number: MFCD04369257
• PubChem SID: 164310143
• PubChem CID: 4649097

CALCULATED PROPERTIES

• Acid pKa: 14.142974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7782762
• LogD (pH = 7.4): -1.5843118
• Log P: 0.16345973
• Molar Refractivity: 44.8728 cm^3
• Polarizability: 17.067028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%