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

• ChemBase ID: 62559
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1c(n[nH]c1N)C(C)(C)C
• Canonical SMILES: CC(c1cc([nH]n1)N)(C)C
• InChI: InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)
• InChIKey: ZHBXGHWSVIBUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-pyrazol-5-amine; 5-tert-butyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-tert-butyl-2H-pyrazol-3-amine; 5-tert-butyl-1H-pyrazol-3-amine
• Synonyms: 5-tert-Butyl-2H-pyrazol-3-ylamine; 3-(tert-Butyl)-1H-pyrazol-5-amine; 5-Amino-3-(tert-butyl)-1H-pyrazole 98%; 3-(tert-butyl)-1H-pyrazol-5-amine; 3-Amino-5-tert-butyl-1H-pyrazole; 5-Amino-3-tert-butyl-1H-pyrazole; 3-Amino-5-tert-butylpyrazole; 3-tert-butyl-1H-pyrazol-5-amine; 5-tert-Butyl-1H-pyrazol-3-amine; 3-Amino-5-tert-butyl-1H-pyrazole; 3-Amino-5-tert-butylpyrazole; 3-氨基-5-叔丁基-1H-吡唑

Database IDs

• CAS Number: 82560-12-1
• MDL Number: MFCD00082631; MFCD00067987
• PubChem SID: 162028298
• PubChem CID: 522787

CALCULATED PROPERTIES

• Acid pKa: 14.588564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4485477
• LogD (pH = 7.4): 1.4684418
• Log P: 1.4687015
• Molar Refractivity: 41.993 cm^3
• Polarizability: 15.553561 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 75-79°C; 77-83 °C; 78 - 80°C
• Hydrophobicity(logP): 1.46

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - 732591

Packaging
250 mg in glass bottle