(4-chlorophenyl)(1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 244407
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: c1(cn(nc1)C)C(c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cnn(c1)C)N.Cl
• InChI: InChI=1S/C11H12ClN3.ClH/c1-15-7-9(6-14-15)11(13)8-2-4-10(12)5-3-8;/h2-7,11H,13H2,1H3;1H
• InChIKey: MIJODPYDBWFZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chlorophenyl)(1-methylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: (4-chlorophenyl)(1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22628521
• PubChem SID: 164300317
• PubChem CID: 71757495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85290676
• LogD (pH = 7.4): 0.6879191
• Log P: 1.9151592
• Molar Refractivity: 72.5224 cm^3
• Polarizability: 23.71007 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%