3-(thiophen-3-yl)propan-1-amine hydrochloride

• ChemBase ID: 270738
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: s1cc(cc1)CCCN.Cl
• Canonical SMILES: NCCCc1cscc1.Cl
• InChI: InChI=1S/C7H11NS.ClH/c8-4-1-2-7-3-5-9-6-7;/h3,5-6H,1-2,4,8H2;1H
• InChIKey: WAKOTAJIUPSTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(thiophen-3-yl)propan-1-amine hydrochloride
• Synonyms: 3-(thiophen-3-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17976988
• PubChem SID: 164326648
• PubChem CID: 50988728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.407303
• LogD (pH = 7.4): -0.8848363
• Log P: 1.612686
• Molar Refractivity: 40.9932 cm^3
• Polarizability: 15.942212 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%