(5-methyl-1,3,4-oxadiazol-2-yl)methanamine

• ChemBase ID: 67286
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: NCc1oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)CN
• InChI: InChI=1S/C4H7N3O/c1-3-6-7-4(2-5)8-3/h2,5H2,1H3
• InChIKey: XCCHRWGNGFXIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3,4-oxadiazol-2-yl)methanamine
• IUPAC Traditional name: (5-methyl-1,3,4-oxadiazol-2-yl)methanamine
• Synonyms: 1-(5-methyl-1,3,4-oxadiazol-2-yl)methanamine; (5-METHYL-1,3,4-OXADIAZOL-2-YL)METHANAMINE; [(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]amine; [(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 125295-22-9
• MDL Number: MFCD06739049; MFCD06738896
• PubChem SID: 162033022
• PubChem CID: 14442192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4020343
• LogD (pH = 7.4): -1.9313496
• Log P: -1.7233149
• Molar Refractivity: 29.2247 cm^3
• Polarizability: 10.629711 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl