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

• ChemBase ID: 118300
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(onc1C)CN
• Canonical SMILES: Cc1nc(on1)CN
• InChI: InChI=1S/C4H7N3O/c1-3-6-4(2-5)8-7-3/h2,5H2,1H3
• InChIKey: NPBUMVMXXGQOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90928-92-0
• MDL Number: MFCD10696386; MFCD12028451
• PubChem SID: 162090052
• PubChem CID: 10844548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0163968
• LogD (pH = 7.4): -0.57936317
• Log P: -0.39585352
• Molar Refractivity: 29.0989 cm^3
• Polarizability: 10.629333 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.634
• Hydrophobicity(logP): -1.285

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl