4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde

• ChemBase ID: 306725
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: c1(cc(sc1)C=O)CN1CCCC1
• Canonical SMILES: O=Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C10H13NOS/c12-7-10-5-9(8-13-10)6-11-3-1-2-4-11/h5,7-8H,1-4,6H2
• InChIKey: XVGJHCFLKVCPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde
• Synonyms: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 893745-81-8
• MDL Number: MFCD06803374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1882717
• LogD (pH = 7.4): 1.5023243
• Log P: 1.9458238
• Molar Refractivity: 55.6156 cm^3
• Polarizability: 20.892233 Å^3
• Polar Surface Area: 20.31 Å^2