4H,5H,6H-cyclopenta[c][1,2]oxazol-3-amine

• ChemBase ID: 118768
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c12c(onc1CCC2)N
• Canonical SMILES: Nc1onc2c1CCC2
• InChI: InChI=1S/C6H8N2O/c7-6-4-2-1-3-5(4)8-9-6/h1-3,7H2
• InChIKey: WGCKCMXHIWUORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[c][1,2]oxazol-3-amine
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[c][1,2]oxazol-3-amine
• Synonyms: 5,6-Dihydro-4H-cyclopenta[c]isoxazol-3-amine

Database IDs

• MDL Number: MFCD06255245
• PubChem SID: 162102829
• PubChem CID: 4737027

CALCULATED PROPERTIES

• Acid pKa: 17.087326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4789641
• LogD (pH = 7.4): 0.47974777
• Log P: 0.4797578
• Molar Refractivity: 33.9111 cm^3
• Polarizability: 12.12404 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.457

Product Information

• Purity: 95+%