3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

• ChemBase ID: 73881
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1cc(c([nH]1)C)CCCN
• Canonical SMILES: Cc1c(CCCN)cn[nH]1
• InChI: InChI=1S/C7H13N3/c1-6-7(3-2-4-8)5-9-10-6/h5H,2-4,8H2,1H3,(H,9,10)
• InChIKey: BYGCQGLHPCERCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(3-methyl-2H-pyrazol-4-yl)propan-1-amine
• Synonyms: 3-(5-Methyl-1H-pyrazol-4-yl)propylamine; 4-(3-Aminopropyl)-5-methyl-1H-pyrazole, tech; 3-(5-methyl-1H-pyrazol-4-yl)propylamine; 3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

Database IDs

• CAS Number: 28739-42-6
• MDL Number: MFCD01314360
• PubChem SID: 162038800
• PubChem CID: 2736943

CALCULATED PROPERTIES

• Acid pKa: 15.681667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6844409
• LogD (pH = 7.4): -2.1615086
• Log P: 0.33598945
• Molar Refractivity: 42.7245 cm^3
• Polarizability: 15.869423 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/0.08mm
• Hydrophobicity(logP): -0.1

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%