(3-propyl-1,2-oxazol-5-yl)methanamine

• ChemBase ID: 307404
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1oc(cc1CCC)CN
• Canonical SMILES: CCCc1noc(c1)CN
• InChI: InChI=1S/C7H12N2O/c1-2-3-6-4-7(5-8)10-9-6/h4H,2-3,5,8H2,1H3
• InChIKey: TZCRWPITAFJCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-propyl-1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: (3-propyl-1,2-oxazol-5-yl)methanamine
• Synonyms: 1-(3-propylisoxazol-5-yl)methanamine

Database IDs

• CAS Number: 1185300-37-1
• MDL Number: MFCD07643260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5280616
• LogD (pH = 7.4): 0.149024
• Log P: 0.66003543
• Molar Refractivity: 39.6703 cm^3
• Polarizability: 15.121987 Å^3
• Polar Surface Area: 52.05 Å^2