1-{[(2-bromophenyl)methylidene]amino}guanidine

• ChemBase ID: 246765
• Molecular Formular: C8H9BrN4
• Molecular Mass: 241.08786
• Monoisotopic Mass: 240.00105831
• SMILES: C(=N)(N/N=C/c1c(Br)cccc1)N
• Canonical SMILES: NC(=N)N/N=C/c1ccccc1Br
• InChI: InChI=1S/C8H9BrN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)
• InChIKey: AVXKQDSMHJFZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-bromophenyl)methylidene]amino}guanidine
• IUPAC Traditional name: 1-{[(2-bromophenyl)methylidene]amino}guanidine
• Synonyms: 1-{[(2-bromophenyl)methylidene]amino}guanidine

Database IDs

• MDL Number: MFCD00465946
• PubChem SID: 164302675
• PubChem CID: 9559695

CALCULATED PROPERTIES

• Acid pKa: 19.804314
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5844395
• LogD (pH = 7.4): 0.60137844
• Log P: 1.7359955
• Molar Refractivity: 77.0735 cm^3
• Polarizability: 20.568962 Å^3
• Polar Surface Area: 74.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%