(Z)-2-(azepan-1-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49135
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(c(N2CCCCCC2)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCCCCC1)\N
• InChI: InChI=1S/C13H19N3O/c14-13(15-17)11-7-3-4-8-12(11)16-9-5-1-2-6-10-16/h3-4,7-8,17H,1-2,5-6,9-10H2,(H2,14,15)
• InChIKey: WYWONBUTHBCATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(azepan-1-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-(azepan-1-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-(1-Azepanyl)-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD11155643
• PubChem SID: 162053898
• PubChem CID: 43199929

CALCULATED PROPERTIES

• Acid pKa: 10.392336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.117158
• LogD (pH = 7.4): 2.2902079
• Log P: 2.2935112
• Molar Refractivity: 70.2518 cm^3
• Polarizability: 26.168283 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false