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

• ChemBase ID: 256323
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: c1(c(nn(c1C)C)C)C(O)CN
• Canonical SMILES: NCC(c1c(C)nn(c1C)C)O
• InChI: InChI=1S/C8H15N3O/c1-5-8(7(12)4-9)6(2)11(3)10-5/h7,12H,4,9H2,1-3H3
• InChIKey: STPGKUVSQGDNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041097
• PubChem SID: 164312233
• PubChem CID: 16767727

CALCULATED PROPERTIES

• Acid pKa: 13.818635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.68322
• LogD (pH = 7.4): -2.3815641
• Log P: -0.7725291
• Molar Refractivity: 59.1385 cm^3
• Polarizability: 18.249697 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -1.172

Product Information

• Purity: 95%