2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carbonitrile

• ChemBase ID: 14382
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(c(sc2c1CCOC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCOC2
• InChI: InChI=1S/C8H8N2OS/c9-3-6-5-1-2-11-4-7(5)12-8(6)10/h1-2,4,10H2
• InChIKey: XCCSOSJCWRZLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carbonitrile
• Synonyms: 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonitrile

Database IDs

• CAS Number: 150986-82-6
• MDL Number: MFCD00221038
• PubChem SID: 160977689
• PubChem CID: 737743

CALCULATED PROPERTIES

• Acid pKa: 19.209513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99495864
• LogD (pH = 7.4): 0.99495864
• Log P: 0.99495864
• Molar Refractivity: 47.4065 cm^3
• Polarizability: 17.406422 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%