1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol

• ChemBase ID: 104507
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: OC1=NCN(c2ccccc2)C21CCNCC2
• Canonical SMILES: OC1=NCN(C21CCNCC2)c1ccccc1
• InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
• InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol
• IUPAC Traditional name: 1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol
• Synonyms: 1-PHENYL-1,3,8-TRIAZASPIRO-[4,5]DECAN-4-ONE

Database IDs

• CAS Number: 1021-25-6
• EC Number: 213-819-5
• PubChem SID: 162091592
• PubChem CID: 70556

CALCULATED PROPERTIES

• Acid pKa: 6.242236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3814577
• LogD (pH = 7.4): -0.8670841
• Log P: -0.8517598
• Molar Refractivity: 66.8485 cm^3
• Polarizability: 25.590168 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: >90%

DETAILS

MP Biomedicals - 02156210

Purity: >90%