3-(3-methyl-1,2-oxazol-5-yl)propan-1-amine

• ChemBase ID: 116468
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1oc(cc1C)CCCN
• Canonical SMILES: Cc1cc(on1)CCCN
• InChI: InChI=1S/C7H12N2O/c1-6-5-7(10-9-6)3-2-4-8/h5H,2-4,8H2,1H3
• InChIKey: JFHIGUKSVGJENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2-oxazol-5-yl)propan-1-amine
• IUPAC Traditional name: 3-(3-methyl-1,2-oxazol-5-yl)propan-1-amine
• Synonyms: 3-(3-Methyl-5-isoxazolyl)-1-propanamine

Database IDs

• MDL Number: MFCD16653020
• PubChem SID: 162101719
• PubChem CID: 10820613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9277291
• LogD (pH = 7.4): -2.4036748
• Log P: 0.09225336
• Molar Refractivity: 39.9524 cm^3
• Polarizability: 15.048869 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.459

Product Information

• Purity: 95+%