1,2-oxazol-5-ylmethanamine

• ChemBase ID: 118558
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1oc(cc1)CN
• Canonical SMILES: NCc1ccno1
• InChI: InChI=1S/C4H6N2O/c5-3-4-1-2-6-7-4/h1-2H,3,5H2
• InChIKey: OYNWFDBANWIYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-5-ylmethanamine; (1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: 1,2-oxazol-5-ylmethanamine
• Synonyms: (isoxazol-5-ylmethyl)amine hydrochloride; (isoxazol-5-ylmethyl)amine; C-ISOXAZOL-5-YL-METHYLAMINE

Database IDs

• CAS Number: 401647-18-5
• MDL Number: MFCD06738818; MFCD06738817
• PubChem SID: 162102599
• PubChem CID: 18442594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8040605
• LogD (pH = 7.4): -1.1270664
• Log P: -0.6164392
• Molar Refractivity: 25.8509 cm^3
• Polarizability: 9.698669 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0030

Product Information

• Purity: 95%; 98%
• Salt Data: HCl