2-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 269682
• Molecular Formular: C8H16ClN3
• Molecular Mass: 189.68574
• Monoisotopic Mass: 189.10327521
• SMILES: n1n(c(c(c1C)CCN)C)C.Cl
• Canonical SMILES: NCCc1c(C)nn(c1C)C.Cl
• InChI: InChI=1S/C8H15N3.ClH/c1-6-8(4-5-9)7(2)11(3)10-6;/h4-5,9H2,1-3H3;1H
• InChIKey: SGJLABBDYCYYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(trimethylpyrazol-4-yl)ethanamine hydrochloride
• Synonyms: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16990675
• PubChem SID: 164325592
• PubChem CID: 50988502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8572357
• LogD (pH = 7.4): -2.047382
• Log P: 0.146467
• Molar Refractivity: 57.931 cm^3
• Polarizability: 17.549643 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%