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

• ChemBase ID: 267115
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1c(onc1CC1CCCCC1)N
• Canonical SMILES: Nc1onc(c1)CC1CCCCC1
• InChI: InChI=1S/C10H16N2O/c11-10-7-9(12-13-10)6-8-4-2-1-3-5-8/h7-8H,1-6,11H2
• InChIKey: DHYCEYGASXWBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688904
• PubChem SID: 164323025
• PubChem CID: 33788526

CALCULATED PROPERTIES

• Acid pKa: 16.013561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0309186
• LogD (pH = 7.4): 2.0316212
• Log P: 2.03163
• Molar Refractivity: 51.8225 cm^3
• Polarizability: 19.531145 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%