3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazol-3-ylmethanamine

• ChemBase ID: 282246
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1=C(C2C(O1)CCC2)CN
• Canonical SMILES: NCC1=NOC2C1CCC2
• InChI: InChI=1S/C7H12N2O/c8-4-6-5-2-1-3-7(5)10-9-6/h5,7H,1-4,8H2
• InChIKey: ATRVXWRVHICMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazol-3-ylmethanamine
• IUPAC Traditional name: 3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazol-3-ylmethanamine
• Synonyms: 3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazol-3-ylmethanamine

Database IDs

• MDL Number: MFCD17480521
• PubChem SID: 180667777
• PubChem CID: 50989754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3258672
• LogD (pH = 7.4): -0.8960169
• Log P: 0.52629
• Molar Refractivity: 37.7139 cm^3
• Polarizability: 15.115832 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%