5-propyl-1H-pyrazol-3-amine hydrochloride

• ChemBase ID: 272750
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: n1c(cc([nH]1)CCC)N.Cl
• Canonical SMILES: CCCc1cc(n[nH]1)N.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-2-3-5-4-6(7)9-8-5;/h4H,2-3H2,1H3,(H3,7,8,9);1H
• InChIKey: LGXVYJWATARFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 5-propyl-1H-pyrazol-3-amine hydrochloride
• Synonyms: 5-propyl-1H-pyrazol-3-amine hydrochloride; 5-n-Propyl-1H-pyrazol-3-amine hydrochloride; 3-Amino-5-n-propyl-1H-pyrazole hydrochloride; 3-氨基-5-正己基-1H-吡唑盐酸盐

Database IDs

• MDL Number: MFCD11111020
• PubChem SID: 164328660
• PubChem CID: 54592669

CALCULATED PROPERTIES

• Acid pKa: 16.199368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1854044
• LogD (pH = 7.4): 1.2093004
• Log P: 1.2096138
• Molar Refractivity: 39.034 cm^3
• Polarizability: 13.709501 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.191

Safety Information

• 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: 95%