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

• ChemBase ID: 86993
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: n1c(c2cccs2)cc([nH]1)N
• Canonical SMILES: Nc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)
• InChIKey: TXSOLYKLZBJHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1H-pyrazol-5-amine; 5-(thiophen-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(thiophen-2-yl)-2H-pyrazol-3-amine; 5-(thiophen-2-yl)-1H-pyrazol-3-amine
• Synonyms: 5-Amino-3-(thien-2-yl)-1H-pyrazole; 5-thien-2-yl-1H-pyrazol-3-amine; 5-(2-Thienyl)-1H-pyrazol-3-amine; 5-Amino-3-(2-thienyl)-1H-pyrazole; 5-(Thien-2-yl)-2H-pyrazol-3-ylamine; 5-Amino-3-(2-thienyl)pyrazole; 3-(thiophen-2-yl)-1H-pyrazol-5-amine; 5-Amino-3-(2-thienyl)pyrazole; 5-氨基-3-(2-噻吩基)吡唑

Database IDs

• CAS Number: 96799-03-0
• MDL Number: MFCD00051815; MFCD07772875
• Beilstein Number: 4399374
• PubChem SID: 24881111; 162074109
• PubChem CID: 523184

CALCULATED PROPERTIES

• Acid pKa: 13.838615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3469186
• LogD (pH = 7.4): 1.3480046
• Log P: 1.3480186
• Molar Refractivity: 45.3532 cm^3
• Polarizability: 17.882193 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 101-103°C; 102-106 °C(lit.)
• Hydrophobicity(logP): 1.854

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; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7N3S

DETAILS

Sigma Aldrich - 586269

Packaging
5 g in glass bottle

REFERENCES

• Coumar, M., et al.: Bioorg. Med. Chem. Lett., 18, 1623 (2008)