4H,6H-thieno[3,4-c][1,2]oxazol-3-amine

• ChemBase ID: 118734
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: c12c(onc1CSC2)N
• Canonical SMILES: Nc1onc2c1CSC2
• InChI: InChI=1S/C5H6N2OS/c6-5-3-1-9-2-4(3)7-8-5/h1-2,6H2
• InChIKey: AJGJMXCWYPBNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H-thieno[3,4-c][1,2]oxazol-3-amine
• IUPAC Traditional name: 4H,6H-thieno[3,4-c][1,2]oxazol-3-amine
• Synonyms: 4H,6H-thieno[3,4-c]isoxazol-3-amine; 4,6-dihydrothieno[3,4-c]isoxazol-3-amine

Database IDs

• CAS Number: 884325-47-7
• MDL Number: MFCD07364420
• PubChem SID: 162102790
• PubChem CID: 9079023

CALCULATED PROPERTIES

• Acid pKa: 15.297823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.009462096
• LogD (pH = 7.4): -0.009449755
• Log P: -0.009449593
• Molar Refractivity: 37.1292 cm^3
• Polarizability: 13.511203 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.393

Product Information

• Purity: 95+%