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

• ChemBase ID: 243708
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: c1(c[nH]nc1)C(N)C.Cl
• Canonical SMILES: CC(c1c[nH]nc1)N.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-4(6)5-2-7-8-3-5;/h2-4H,6H2,1H3,(H,7,8);1H
• InChIKey: IRZNWLHKXUCDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1H-pyrazol-4-yl)ethanamine hydrochloride
• Synonyms: 1-(1H-pyrazol-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22628368
• PubChem SID: 164299618
• PubChem CID: 71757321

CALCULATED PROPERTIES

• Acid pKa: 14.194486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1506138
• LogD (pH = 7.4): -2.092458
• Log P: -0.18022673
• Molar Refractivity: 32.6376 cm^3
• Polarizability: 12.338931 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%