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

• ChemBase ID: 24555
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: n1nc(oc1CN)C.Cl
• Canonical SMILES: Cc1nnc(o1)CN.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-3-6-7-4(2-5)8-3;/h2,5H2,1H3;1H
• InChIKey: QXUKUCKOYMDDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172088-56-0; 612511-96-3
• MDL Number: MFCD06738896
• PubChem SID: 160987862
• PubChem CID: 20848010

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

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -2.335

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%