3-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride

• ChemBase ID: 33487
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: n1c(noc1CN(C)C)c1cc(C=O)ccc1.Cl
• Canonical SMILES: O=Cc1cccc(c1)c1noc(n1)CN(C)C.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/c1-15(2)7-11-13-12(14-17-11)10-5-3-4-9(6-10)8-16;/h3-6,8H,7H2,1-2H3;1H
• InChIKey: UQVGLFRJMOFWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride
• IUPAC Traditional name: 3-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride
• Synonyms: 3-{5-[(Dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD12026828
• PubChem SID: 160996794
• PubChem CID: 46736921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99644935
• LogD (pH = 7.4): 1.9129034
• Log P: 1.955108
• Molar Refractivity: 76.5389 cm^3
• Polarizability: 24.659348 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false