1-[(5-bromothiophen-2-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 244677
• Molecular Formular: C8H8BrN3S
• Molecular Mass: 258.13822
• Monoisotopic Mass: 256.96223027
• SMILES: n1(c(ccn1)N)Cc1sc(cc1)Br
• Canonical SMILES: Brc1ccc(s1)Cn1nccc1N
• InChI: InChI=1S/C8H8BrN3S/c9-7-2-1-6(13-7)5-12-8(10)3-4-11-12/h1-4H,5,10H2
• InChIKey: LFIUCBDDKZDSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(5-bromothien-2-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06382823
• PubChem SID: 164300587
• PubChem CID: 2474178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2302353
• LogD (pH = 7.4): 2.2335317
• Log P: 2.233574
• Molar Refractivity: 67.2003 cm^3
• Polarizability: 21.243881 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%