4-amino-4H,5H,6H-cyclopenta[b]thiophen-6-one hydrochloride

• ChemBase ID: 42676
• Molecular Formular: C7H8ClNOS
• Molecular Mass: 189.66252
• Monoisotopic Mass: 189.00151256
• SMILES: c12c(C(=O)CC1N)scc2.Cl
• Canonical SMILES: NC1CC(=O)c2c1ccs2.Cl
• InChI: InChI=1S/C7H7NOS.ClH/c8-5-3-6(9)7-4(5)1-2-10-7;/h1-2,5H,3,8H2;1H
• InChIKey: VLJFWONKQWZPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4H,5H,6H-cyclopenta[b]thiophen-6-one hydrochloride
• IUPAC Traditional name: 4-amino-4H,5H-cyclopenta[b]thiophen-6-one hydrochloride
• Synonyms: 4-Amino-4,5-dihydro-6H-cyclopenta[b]thiophen-6-one hydrochloride

Database IDs

• CAS Number: 108046-16-8
• MDL Number: MFCD03791250
• PubChem SID: 162047439
• PubChem CID: 390202

CALCULATED PROPERTIES

• Acid pKa: 13.649845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2000172
• LogD (pH = 7.4): -0.6588135
• Log P: 0.567652
• Molar Refractivity: 39.6346 cm^3
• Polarizability: 15.3832245 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C; 225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%