3-amino-1H-pyrazol-5-ol

• ChemBase ID: 67588
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: [nH]1nc(cc1O)N
• Canonical SMILES: Nc1n[nH]c(c1)O
• InChI: InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H,(H4,4,5,6,7)
• InChIKey: QZBGOTVBHYKUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrazol-5-ol; 5-amino-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-2H-pyrazol-3-ol; 5-amino-1H-pyrazol-3-ol
• Synonyms: 3-Amino-5-hydroxypyrazole; 3-Amino-1H-pyrazol-5-ol; 3-Amino-5-hydroxy-1H-pyrazole; 3-amino-1H-pyrazol-5-ol; 5-Amino-2,4-dihydro-3H-pyrazol-3-one; 3-Amino-2-pyrazolin-5-one; 3-Amino-5-hydroxy-1H-pyrazole; 3-Amino-5-hydroxypyrazole; 5-amino-1H-pyrazol-3-ol; 3-氨基-5-羟基-1H-吡唑; 3-氨基-5-羟基吡唑

Database IDs

• CAS Number: 6126-22-3; 28491-52-3
• EC Number: 228-095-6
• MDL Number: MFCD00233932; MFCD00022384
• Beilstein Number: 507793
• PubChem SID: 24859961; 162033323
• PubChem CID: 96221

CALCULATED PROPERTIES

• Acid pKa: 8.612235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.1722215
• LogD (pH = 7.4): -0.19668812
• Log P: -0.17131293
• Molar Refractivity: 25.9935 cm^3
• Polarizability: 8.9535 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 °C (dec.)(lit.); 214°C; ca 210°C dec.
• Partition Coefficient: 0.369

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H5N3O

DETAILS

MP Biomedicals - 05201491

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 331449

Packaging
5, 25 g in glass bottle