methyl 2-(3-amino-1H-pyrazol-1-yl)acetate

• ChemBase ID: 60324
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(ccc(n1)N)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(n1)N
• InChI: InChI=1S/C6H9N3O2/c1-11-6(10)4-9-3-2-5(7)8-9/h2-3H,4H2,1H3,(H2,7,8)
• InChIKey: AXUGRGMAYULTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-aminopyrazol-1-yl)acetate
• Synonyms: methyl 2-(3-amino-1H-pyrazol-1-yl)acetate; Methyl (3-amino-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD12149369
• PubChem SID: 162026065
• PubChem CID: 50989159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21458815
• LogD (pH = 7.4): -0.2095498
• Log P: -0.20948519
• Molar Refractivity: 50.829 cm^3
• Polarizability: 14.635498 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): -0.564

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%