2-(5-amino-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 31038
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1(c(cc(n1)C)N)CCO
• Canonical SMILES: Cc1cc(n(n1)CCO)N
• InChI: InChI=1S/C6H11N3O/c1-5-4-6(7)9(8-5)2-3-10/h4,10H,2-3,7H2,1H3
• InChIKey: ANQYOZSPKNDFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)ethanol
• Synonyms: 2-(5-Amino-3-methyl-pyrazol-1-yl)-ethanol

Database IDs

• CAS Number: 51546-08-8
• MDL Number: MFCD06654904
• PubChem SID: 160994345
• PubChem CID: 5018373

CALCULATED PROPERTIES

• Acid pKa: 15.395019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.923792
• LogD (pH = 7.4): -0.8976052
• Log P: -0.8972609
• Molar Refractivity: 49.7989 cm^3
• Polarizability: 14.284864 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%