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

• ChemBase ID: 279413
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: c1(cn(nc1)C)C(O)CN
• Canonical SMILES: NCC(c1cnn(c1)C)O
• InChI: InChI=1S/C6H11N3O/c1-9-4-5(3-8-9)6(10)2-7/h3-4,6,10H,2,7H2,1H3
• InChIKey: QKHNQZUVFSQKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(1-methylpyrazol-4-yl)ethanol
• Synonyms: 2-amino-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11108415
• PubChem SID: 164335323
• PubChem CID: 43209044

CALCULATED PROPERTIES

• Acid pKa: 13.8122835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.010729
• LogD (pH = 7.4): -2.704046
• Log P: -1.1034607
• Molar Refractivity: 49.3973 cm^3
• Polarizability: 14.733175 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.61

Product Information

• Purity: 95%