3-{bicyclo[2.2.1]heptan-2-ylmethyl}-1,2-oxazol-5-amine

• ChemBase ID: 266834
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1c(onc1CC1C2CC(C1)CC2)N
• Canonical SMILES: Nc1onc(c1)CC1CC2CC1CC2
• InChI: InChI=1S/C11H16N2O/c12-11-6-10(13-14-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5,12H2
• InChIKey: GGEVROHSGUCPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{bicyclo[2.2.1]heptan-2-ylmethyl}-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-{bicyclo[2.2.1]heptan-2-ylmethyl}-1,2-oxazol-5-amine
• Synonyms: 3-{bicyclo[2.2.1]heptan-2-ylmethyl}-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD16040069
• PubChem SID: 164322744
• PubChem CID: 43115687

CALCULATED PROPERTIES

• Acid pKa: 16.013155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6966665
• LogD (pH = 7.4): 1.6973648
• Log P: 1.6973737
• Molar Refractivity: 54.5165 cm^3
• Polarizability: 20.646145 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.963

Product Information

• Purity: 95%