3-(furan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 84922
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: [nH]1c(cc(n1)N)c1ccco1
• Canonical SMILES: Nc1n[nH]c(c1)c1ccco1
• InChI: InChI=1S/C7H7N3O/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)
• InChIKey: XJNZHICOWTVWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-pyrazol-5-amine; 5-(furan-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(furan-2-yl)-2H-pyrazol-3-amine; 5-(furan-2-yl)-1H-pyrazol-3-amine
• Synonyms: 5-(2-Furyl)-1H-pyrazol-3-amine; 3-Amino-5-(2-furyl)-1H-pyrazole; 3-Amino-5-(2-furyl)pyrazole; 3-(Fur-2-yl)-1H-pyrazol-5-amine; 5-Amino-3-(fur-2-yl)-1H-pyrazole; 3-(2-furyl)-1H-pyrazol-5-amine; 5-(2-Furyl)-1H-pyrazol-3-amine; 3-(Furan-2-yl)-1H-pyrazol-5-amine; 3-氨基-5-(2-呋喃基)吡唑

Database IDs

• CAS Number: 96799-02-9
• EC Number: 000-000-0
• MDL Number: MFCD00052276; MFCD00082696
• Beilstein Number: 4399373
• PubChem SID: 162072038; 24881690
• PubChem CID: 523183

CALCULATED PROPERTIES

• Acid pKa: 13.487775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6307731
• LogD (pH = 7.4): 0.6311125
• Log P: 0.63111717
• Molar Refractivity: 40.8542 cm^3
• Polarizability: 16.09392 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 126-130 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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; 26-37
• TSCA Listed: 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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7N3O

DETAILS

Sigma Aldrich - 597384

Packaging
1 g in glass bottle