4-(cyclohex-1-en-1-yl)-3-methyl-1,2-oxazol-5-amine

• ChemBase ID: 254992
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(c(onc1C)N)C1=CCCCC1
• Canonical SMILES: Cc1noc(c1C1=CCCCC1)N
• InChI: InChI=1S/C10H14N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h5H,2-4,6,11H2,1H3
• InChIKey: HSGVZNCMBXGDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-1-en-1-yl)-3-methyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(cyclohex-1-en-1-yl)-3-methyl-1,2-oxazol-5-amine
• Synonyms: 4-cyclohex-1-en-1-yl-3-methylisoxazol-5-amine

Database IDs

• MDL Number: MFCD09863845
• PubChem SID: 164310902
• PubChem CID: 13352200

CALCULATED PROPERTIES

• Acid pKa: 16.170198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5770723
• LogD (pH = 7.4): 1.577662
• Log P: 1.5776695
• Molar Refractivity: 53.0868 cm^3
• Polarizability: 19.360098 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%