{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride

• ChemBase ID: 259727
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: n1(nc(cc1C)C)Cc1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)Cn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-10-6-11(2)16(15-10)9-13-5-3-4-12(7-13)8-14;;/h3-7H,8-9,14H2,1-2H3;2*1H
• InChIKey: XBDGUHWJFPCWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride
• IUPAC Traditional name: {3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride
• Synonyms: {3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride

Database IDs

• MDL Number: MFCD11858129
• PubChem SID: 164315637
• PubChem CID: 42937509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4085485
• LogD (pH = 7.4): -0.468958
• Log P: 1.582279
• Molar Refractivity: 77.7886 cm^3
• Polarizability: 25.39572 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%