1,3-oxazol-4-ylmethanamine

• ChemBase ID: 90281
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: o1cc(nc1)CN
• Canonical SMILES: NCc1cocn1
• InChI: InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
• InChIKey: ULZXEYFKBUPRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-4-ylmethanamine
• IUPAC Traditional name: 1,3-oxazol-4-ylmethanamine
• Synonyms: 1,3-oxazol-4-ylmethanamine; (1,3-Oxazol-4-yl)methylamine; 4-(Aminomethyl)-1,3-oxazole

Database IDs

• CAS Number: 55242-82-5
• MDL Number: MFCD04114937
• PubChem SID: 162077111
• PubChem CID: 23055690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.314529
• LogD (pH = 7.4): -1.6235253
• Log P: -0.8776225
• Molar Refractivity: 24.7186 cm^3
• Polarizability: 9.694505 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.227

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%