1H-pyrazol-4-amine

• ChemBase ID: 22293
• Molecular Formular: C3H5N3
• Molecular Mass: 83.0919
• Monoisotopic Mass: 83.04834718
• SMILES: [nH]1ncc(c1)N
• Canonical SMILES: Nc1c[nH]nc1
• InChI: InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6)
• InChIKey: AXINVSXSGNSVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-amine
• IUPAC Traditional name: 4-aminopyrazole
• Synonyms: 4-Aminopyrazole; 4-Amino-1H-pyrazole; 1H-pyrazol-4-amine; 1H-Pyrazol-4-amine; 4-Amino-1H-pyrazole; 4-氨基-1H-吡唑

Database IDs

• CAS Number: 28466-26-4
• MDL Number: MFCD01693729
• PubChem SID: 160985600
• PubChem CID: 78035

CALCULATED PROPERTIES

• Acid pKa: 17.75341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5515532
• LogD (pH = 7.4): -0.55149686
• Log P: -0.55149615
• Molar Refractivity: 24.4458 cm^3
• Polarizability: 8.288798 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-77°C; 72-82°C; 75-77°C; 77-82 °C
• Hydrophobicity(logP): -0.136

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Moisture Sensitive/Keep Cold; Hygroscopic; IRRITANT
• RTECS: UQ4993000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H5N3

DETAILS

Sigma Aldrich - 700940

Packaging
1 g in glass bottle