3-(dimethyl-1,2-oxazol-4-yl)propan-1-amine

• ChemBase ID: 24974
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1oc(c(c1C)CCCN)C
• Canonical SMILES: NCCCc1c(C)noc1C
• InChI: InChI=1S/C8H14N2O/c1-6-8(4-3-5-9)7(2)11-10-6/h3-5,9H2,1-2H3
• InChIKey: UUEBWEMWWZLONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)propan-1-amine
• Synonyms: 3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-amine; 3-(3,5-Dimethylisoxazol-4-yl)propan-1-amine

Database IDs

• CAS Number: 771572-98-6
• MDL Number: MFCD06213632
• PubChem SID: 160988281
• PubChem CID: 16394817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4923427
• LogD (pH = 7.4): -1.9697593
• Log P: 0.527721
• Molar Refractivity: 45.0706 cm^3
• Polarizability: 16.809742 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%