2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-amine dihydrochloride

• ChemBase ID: 261538
• Molecular Formular: C8H18Cl2N4O
• Molecular Mass: 257.16072
• Monoisotopic Mass: 256.08576658
• SMILES: n1c(noc1CN(C)C)C(N)(C)C.Cl.Cl
• Canonical SMILES: CN(Cc1onc(n1)C(N)(C)C)C.Cl.Cl
• InChI: InChI=1S/C8H16N4O.2ClH/c1-8(2,9)7-10-6(13-11-7)5-12(3)4;;/h5,9H2,1-4H3;2*1H
• InChIKey: DGIRNNUNPMYDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-amine dihydrochloride
• IUPAC Traditional name: 2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-amine dihydrochloride
• Synonyms: 2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD13195827
• PubChem SID: 164317448
• PubChem CID: 45791827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1314123
• LogD (pH = 7.4): -0.41014504
• Log P: 0.28794774
• Molar Refractivity: 51.7351 cm^3
• Polarizability: 19.54723 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -1.012

Product Information

• Purity: 95%