3-(cyclopentylmethyl)-1,2-oxazol-5-amine

• ChemBase ID: 267068
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1c(onc1CC1CCCC1)N
• Canonical SMILES: Nc1onc(c1)CC1CCCC1
• InChI: InChI=1S/C9H14N2O/c10-9-6-8(11-12-9)5-7-3-1-2-4-7/h6-7H,1-5,10H2
• InChIKey: IITUTJRMEQASIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylmethyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(cyclopentylmethyl)-1,2-oxazol-5-amine
• Synonyms: 3-(cyclopentylmethyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD10689548
• PubChem SID: 164322978
• PubChem CID: 33788077

CALCULATED PROPERTIES

• Acid pKa: 16.013561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.58635
• LogD (pH = 7.4): 1.5870525
• Log P: 1.5870615
• Molar Refractivity: 47.2215 cm^3
• Polarizability: 17.694216 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%