3-tert-butyl-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 87062
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1c(C(C)(C)C)cc(n1C)N
• Canonical SMILES: Cn1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C8H15N3/c1-8(2,3)6-5-7(9)11(4)10-6/h5H,9H2,1-4H3
• InChIKey: XSCDSAMVQLKDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-methylpyrazol-3-amine
• Synonyms: 5-Amino-3-(tert-butyl)-1-methyl-1H-pyrazole; 3-(tert-butyl)-1-methyl-1H-pyrazol-5-amine; 3-tert-Butyl-1-methyl-1H-pyrazol-5-amine; 5-Amino-3-tert-butyl-1-methylpyrazole; 5-氨基-3-叔丁基-1-甲基吡唑

Database IDs

• CAS Number: 118430-73-2
• MDL Number: MFCD00068002
• PubChem SID: 162074178
• PubChem CID: 2735287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5776256
• LogD (pH = 7.4): 1.5921887
• Log P: 1.5923775
• Molar Refractivity: 57.209 cm^3
• Polarizability: 17.31407 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%