N-[1-(pyrimidin-2-yl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 256992
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c1(N2CC/C(=N\O)/CC2)ncccn1
• Canonical SMILES: O/N=C/1\CCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H12N4O/c14-12-8-2-6-13(7-3-8)9-10-4-1-5-11-9/h1,4-5,14H,2-3,6-7H2
• InChIKey: YWTUGIJQXWNURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-pyrimidin-2-ylpiperidin-4-one oxime

Database IDs

• MDL Number: MFCD09928698
• PubChem SID: 164312902
• PubChem CID: 24690526

CALCULATED PROPERTIES

• Acid pKa: 10.42037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82678825
• LogD (pH = 7.4): 0.828568
• Log P: 0.82900846
• Molar Refractivity: 53.394 cm^3
• Polarizability: 19.601189 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%