(Z)-N'-hydroxy-octahydroindolizine-2-carboximidamide

• ChemBase ID: 276846
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C1(/C(=N/O)/N)CN2C(C1)CCCC2
• Canonical SMILES: O/N=C(/C1CC2N(C1)CCCC2)\N
• InChI: InChI=1S/C9H17N3O/c10-9(11-13)7-5-8-3-1-2-4-12(8)6-7/h7-8,13H,1-6H2,(H2,10,11)
• InChIKey: FWGLLTZMNGADSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-octahydroindolizine-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-octahydroindolizine-2-carboximidamide
• Synonyms: N'-hydroxyoctahydroindolizine-2-carboximidamide

Database IDs

• MDL Number: MFCD19382304
• PubChem SID: 164332756
• PubChem CID: 54594374

CALCULATED PROPERTIES

• Acid pKa: 10.336486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6387677
• LogD (pH = 7.4): -3.0429523
• Log P: -0.48805103
• Molar Refractivity: 51.1932 cm^3
• Polarizability: 19.936226 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.505

Product Information

• Purity: 95%