2-amino-2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 258411
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: c1(c(nn(c1C)C)C)C(N)CO
• Canonical SMILES: OCC(c1c(C)nn(c1C)C)N
• InChI: InChI=1S/C8H15N3O/c1-5-8(7(9)4-12)6(2)11(3)10-5/h7,12H,4,9H2,1-3H3
• InChIKey: BIIPUPABWRBHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(trimethylpyrazol-4-yl)ethanol
• Synonyms: 2-amino-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11858145
• PubChem SID: 164314321
• PubChem CID: 43810991

CALCULATED PROPERTIES

• Acid pKa: 14.929686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6056852
• LogD (pH = 7.4): -2.1460867
• Log P: -0.7725291
• Molar Refractivity: 59.1385 cm^3
• Polarizability: 18.25104 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%