thieno[2,3-b]pyrazine-6-carbaldehyde

• ChemBase ID: 64479
• Molecular Formular: C7H4N2OS
• Molecular Mass: 164.18446
• Monoisotopic Mass: 164.00443376
• SMILES: c1cnc2c(n1)sc(c2)C=O
• Canonical SMILES: O=Cc1cc2c(s1)nccn2
• InChI: InChI=1S/C7H4N2OS/c10-4-5-3-6-7(11-5)9-2-1-8-6/h1-4H
• InChIKey: PDSFQJXYTQJKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-b]pyrazine-6-carbaldehyde
• IUPAC Traditional name: thieno[2,3-b]pyrazine-6-carbaldehyde
• Synonyms: Thieno[2,3-b]pyrazine-6-carboxaldehyde 97%; thieno[2,3-b]pyrazine-6-carbaldehyde; Thieno[2,3-b]pyrazine-6-carboxaldehyde

Database IDs

• CAS Number: 857283-69-3
• MDL Number: MFCD08060505
• PubChem SID: 162030218
• PubChem CID: 7537492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.012179
• LogD (pH = 7.4): 1.0121799
• Log P: 1.0121799
• Molar Refractivity: 41.033 cm^3
• Polarizability: 15.990902 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-108.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%