1-[(3-bromophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 256845
• Molecular Formular: C10H11BrClN3
• Molecular Mass: 288.57144
• Monoisotopic Mass: 286.98248705
• SMILES: n1(c(ccn1)N)Cc1cc(Br)ccc1.Cl
• Canonical SMILES: Brc1cccc(c1)Cn1nccc1N.Cl
• InChI: InChI=1S/C10H10BrN3.ClH/c11-9-3-1-2-8(6-9)7-14-10(12)4-5-13-14;/h1-6H,7,12H2;1H
• InChIKey: MQIHTKXOORAKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505377
• PubChem SID: 164312755
• PubChem CID: 42937512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1513007
• LogD (pH = 7.4): 2.1546538
• Log P: 2.1546967
• Molar Refractivity: 71.1505 cm^3
• Polarizability: 22.403864 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%