N-(3-aminopropyl)thiophene-2-carboxamide hydrochloride

• ChemBase ID: 266703
• Molecular Formular: C8H13ClN2OS
• Molecular Mass: 220.71962
• Monoisotopic Mass: 220.04371173
• SMILES: c1(C(=O)NCCCN)sccc1.Cl
• Canonical SMILES: NCCCNC(=O)c1cccs1.Cl
• InChI: InChI=1S/C8H12N2OS.ClH/c9-4-2-5-10-8(11)7-3-1-6-12-7;/h1,3,6H,2,4-5,9H2,(H,10,11);1H
• InChIKey: HMMAGUFCHIWSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)thiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)thiophene-2-carboxamide hydrochloride
• Synonyms: N-(3-aminopropyl)thiophene-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD03161177
• PubChem SID: 164322613
• PubChem CID: 47002798

CALCULATED PROPERTIES

• Acid pKa: 14.159957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7851155
• LogD (pH = 7.4): -2.0610218
• Log P: 0.22341947
• Molar Refractivity: 49.7382 cm^3
• Polarizability: 18.899174 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%