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

• ChemBase ID: 297448
• Molecular Formular: C6H9N3O5
• Molecular Mass: 203.15276
• Monoisotopic Mass: 203.0542204
• SMILES: C(=O)(C(=O)O)O.Cc1nnc(o1)CN
• Canonical SMILES: OC(=O)C(=O)O.NCc1nnc(o1)C
• InChI: InChI=1S/C4H7N3O.C2H2O4/c1-3-6-7-4(2-5)8-3;3-1(4)2(5)6/h2,5H2,1H3;(H,3,4)(H,5,6)
• InChIKey: BQNHEXDOLOGXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3,4-oxadiazol-2-yl)methanamine; oxalic acid
• IUPAC Traditional name: (5-methyl-1,3,4-oxadiazol-2-yl)methanamine; oxalic acid
• Synonyms: 5-Methyl-1,3,4-oxadiazole-2-methylamine oxalate; 1-(5-甲基-2-(1,3,4-噁二唑))甲胺 草酸盐

Database IDs

• MDL Number: MFCD07781053
• PubChem SID: 180682979
• PubChem CID: 53445292

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 24/25
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 99%