1-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase ID: 277929
• Molecular Formular: C10H19ClN4O
• Molecular Mass: 246.73706
• Monoisotopic Mass: 246.12473893
• SMILES: c1(nc(on1)CN)C1(N)CCCCCC1.Cl
• Canonical SMILES: NCc1onc(n1)C1(N)CCCCCC1.Cl
• InChI: InChI=1S/C10H18N4O.ClH/c11-7-8-13-9(14-15-8)10(12)5-3-1-2-4-6-10;/h1-7,11-12H2;1H
• InChIKey: LGKIWIZYMZOENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• Synonyms: 1-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982459
• PubChem SID: 164333839
• PubChem CID: 54594793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2258036
• LogD (pH = 7.4): -0.080057554
• Log P: 0.8445532
• Molar Refractivity: 58.1136 cm^3
• Polarizability: 22.498587 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%