2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile

• ChemBase ID: 21579
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(c(sc2c1CCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC2
• InChI: InChI=1S/C8H8N2S/c9-4-6-5-2-1-3-7(5)11-8(6)10/h1-3,10H2
• InChIKey: RILAXFOADRDGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile
• Synonyms: 2-Amino-4,5-trimethylene-3-thiophenecarbonitrile; 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile; 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile; 2-氨基-5,6-二氢-4H-环戊基[b]噻吩-3-腈

Database IDs

• CAS Number: 70291-62-2
• MDL Number: MFCD00121495
• PubChem SID: 160984886
• PubChem CID: 258182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.086979
• LogD (pH = 7.4): 2.086979
• Log P: 2.086979
• Molar Refractivity: 45.565 cm^3
• Polarizability: 16.599483 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C; 155 - 157°C
• Partition Coefficient: 1.004
• Hydrophobicity(logP): 1.756

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%