1,2,4-oxadiazol-3-ylmethanamine hydrochloride

• ChemBase ID: 72187
• Molecular Formular: C3H6ClN3O
• Molecular Mass: 135.55224
• Monoisotopic Mass: 135.01993951
• SMILES: n1c(noc1)CN.Cl
• Canonical SMILES: NCc1nocn1.Cl
• InChI: InChI=1S/C3H5N3O.ClH/c4-1-3-5-2-7-6-3;/h2H,1,4H2;1H
• InChIKey: QDDRAIBQDTUWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazol-3-ylmethanamine hydrochloride; (1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,2,4-oxadiazol-3-ylmethanamine hydrochloride
• Synonyms: (1,2,4-Oxadiazol-3-ylmethyl)amine hydrochloride; 1,2,4-oxadiazol-3-ylmethanamine hydrochloride; (1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Database IDs

• CAS Number: 370103-73-4
• MDL Number: MFCD16990589
• PubChem SID: 162037315
• PubChem CID: 22292747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5727708
• LogD (pH = 7.4): -0.9642996
• Log P: -0.6337198
• Molar Refractivity: 24.6582 cm^3
• Polarizability: 8.886842 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -1.554

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%