1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 237062
• Molecular Formular: C13H19Cl2N3O
• Molecular Mass: 304.21546
• Monoisotopic Mass: 303.0905176
• SMILES: c1(cc(ccc1OC)C(N)C)Cn1nccc1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C(N)C.Cl.Cl
• InChI: InChI=1S/C13H17N3O.2ClH/c1-10(14)11-4-5-13(17-2)12(8-11)9-16-7-3-6-15-16;;/h3-8,10H,9,14H2,1-2H3;2*1H
• InChIKey: QIBNVALVMYBGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine dihydrochloride
• Synonyms: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369879
• PubChem SID: 164292972
• PubChem CID: 71755848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4959104
• LogD (pH = 7.4): -0.73855615
• Log P: 1.5102512
• Molar Refractivity: 78.9294 cm^3
• Polarizability: 26.214264 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%