[2-(1H-pyrrol-1-yl)thiophen-3-yl]methanamine

• ChemBase ID: 261364
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(c(ccs1)CN)n1cccc1
• Canonical SMILES: NCc1ccsc1n1cccc1
• InChI: InChI=1S/C9H10N2S/c10-7-8-3-6-12-9(8)11-4-1-2-5-11/h1-6H,7,10H2
• InChIKey: HEEVGWFKDNPKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrrol-1-yl)thiophen-3-yl]methanamine
• IUPAC Traditional name: [2-(pyrrol-1-yl)thiophen-3-yl]methanamine
• Synonyms: [2-(1H-pyrrol-1-yl)thiophen-3-yl]methanamine

Database IDs

• MDL Number: MFCD09041787
• PubChem SID: 164317274
• PubChem CID: 12350032

CALCULATED PROPERTIES

• Polarizability: 19.649069 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.058926
• LogD (pH = 7.4): -0.78294915
• Log P: 1.2729
• Molar Refractivity: 60.5495 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%