1-[(2,6-dichlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 251835
• Molecular Formular: C10H10Cl3N3
• Molecular Mass: 278.5655
• Monoisotopic Mass: 276.99403038
• SMILES: n1(c(ccn1)N)Cc1c(Cl)cccc1Cl.Cl
• Canonical SMILES: Clc1cccc(c1Cn1nccc1N)Cl.Cl
• InChI: InChI=1S/C10H9Cl2N3.ClH/c11-8-2-1-3-9(12)7(8)6-15-10(13)4-5-14-15;/h1-5H,6,13H2;1H
• InChIKey: SZZVFLCQPNWFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-(2,6-dichlorobenzyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD07838453
• PubChem SID: 164307745
• PubChem CID: 16278608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5906441
• LogD (pH = 7.4): 2.5939906
• Log P: 2.5940335
• Molar Refractivity: 73.1373 cm^3
• Polarizability: 23.408262 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%
• Salt Data: HCl