benzyl(1H-pyrazol-3-ylmethyl)amine hydrochloride

• ChemBase ID: 269872
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1[nH]ccc1CNCc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CNCc1n[nH]cc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-2-4-10(5-3-1)8-12-9-11-6-7-13-14-11;/h1-7,12H,8-9H2,(H,13,14);1H
• InChIKey: QQUXKLIUJFGVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1H-pyrazol-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: benzyl(1H-pyrazol-3-ylmethyl)amine hydrochloride
• Synonyms: benzyl(1H-pyrazol-3-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD17167164
• PubChem SID: 164325782
• PubChem CID: 50988043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6041775
• LogD (pH = 7.4): 1.1041929
• Log P: 1.6417236
• Molar Refractivity: 57.0838 cm^3
• Polarizability: 21.952131 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.398629

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%