2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

• ChemBase ID: 26304
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(c(sc2c1CCCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C10H12N2S/c11-6-8-7-4-2-1-3-5-9(7)13-10(8)12/h1-5,12H2
• InChIKey: GBQACFCEZPKMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
• Synonyms: 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta-[b]thiophene-3-carbonitrile; 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

Database IDs

• CAS Number: 23917-22-8
• MDL Number: MFCD00121496
• PubChem SID: 160989611
• PubChem CID: 605976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9761162
• LogD (pH = 7.4): 2.9761162
• Log P: 2.9761162
• Molar Refractivity: 54.767 cm^3
• Polarizability: 20.270704 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Partition Coefficient: 1.888
• Hydrophobicity(logP): 2.874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%