[5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride

• ChemBase ID: 33453
• Molecular Formular: C13H15ClN4O2
• Molecular Mass: 294.7368
• Monoisotopic Mass: 294.08835342
• SMILES: c1(nc(no1)CN)C(=O)N1Cc2c(CC1)cccc2.Cl
• Canonical SMILES: NCc1noc(n1)C(=O)N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C13H14N4O2.ClH/c14-7-11-15-12(19-16-11)13(18)17-6-5-9-3-1-2-4-10(9)8-17;/h1-4H,5-8,14H2;1H
• InChIKey: ZYBQOWCVVRYHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• Synonyms: [5-(3,4-Dihydroisoquinolin-2(1H)-ylcarbonyl)-1,2,4-oxadiazol-3-yl]methylamine hydrochloride

Database IDs

• MDL Number: MFCD12026797
• PubChem SID: 160996760
• PubChem CID: 46736910

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8361965
• LogD (pH = 7.4): 0.6089306
• Log P: 0.7971063
• Molar Refractivity: 70.9294 cm^3
• Polarizability: 26.07058 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false