(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 92593
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1c(c(c(n1c1ccccc1)C)CN)C.Cl
• Canonical SMILES: NCc1c(C)nn(c1C)c1ccccc1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11;/h3-7H,8,13H2,1-2H3;1H
• InChIKey: ZYLCDVJLEJQOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dimethyl-1-phenylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylamine hydrochloride; (3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylamine hydrochloride; 4-(Aminomethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole hydrochloride 95%

Database IDs

• CAS Number: 879896-52-3
• MDL Number: MFCD08435889
• PubChem SID: 162079291
• PubChem CID: 18525823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4023261
• LogD (pH = 7.4): -0.12634574
• Log P: 1.5157642
• Molar Refractivity: 62.6343 cm^3
• Polarizability: 24.334562 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-192.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%