methyl({[1-(prop-2-yn-1-yl)-1H-pyrazol-4-yl]methyl})amine hydrochloride

• ChemBase ID: 239058
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1n(cc(c1)CNC)CC#C.Cl
• Canonical SMILES: CNCc1cnn(c1)CC#C.Cl
• InChI: InChI=1S/C8H11N3.ClH/c1-3-4-11-7-8(5-9-2)6-10-11;/h1,6-7,9H,4-5H2,2H3;1H
• InChIKey: PRPXRHHJUIPHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(prop-2-yn-1-yl)-1H-pyrazol-4-yl]methyl})amine hydrochloride
• IUPAC Traditional name: methyl({[1-(prop-2-yn-1-yl)pyrazol-4-yl]methyl})amine hydrochloride
• Synonyms: methyl({[1-(prop-2-yn-1-yl)-1H-pyrazol-4-yl]methyl})amine hydrochloride

Database IDs

• MDL Number: MFCD22378671
• PubChem SID: 164294968
• PubChem CID: 71756321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.884698
• LogD (pH = 7.4): -1.4723946
• Log P: 0.18753774
• Molar Refractivity: 55.7896 cm^3
• Polarizability: 16.766161 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.275

Product Information

• Purity: 95%