1-[(2-bromophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 251899
• Molecular Formular: C10H11BrClN3
• Molecular Mass: 288.57144
• Monoisotopic Mass: 286.98248705
• SMILES: n1(c(ccn1)N)Cc1c(Br)cccc1.Cl
• Canonical SMILES: Brc1ccccc1Cn1nccc1N.Cl
• InChI: InChI=1S/C10H10BrN3.ClH/c11-9-4-2-1-3-8(9)7-14-10(12)5-6-13-14;/h1-6H,7,12H2;1H
• InChIKey: CACBTWLUROEXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(2-bromophenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-(2-bromobenzyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD07838425
• PubChem SID: 164307809
• PubChem CID: 16277565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1513033
• LogD (pH = 7.4): 2.1546538
• Log P: 2.1546967
• Molar Refractivity: 71.1505 cm^3
• Polarizability: 22.405312 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%
• Salt Data: HCl