1-(1,3-benzoxazol-2-yl)guanidine

• ChemBase ID: 34286
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1ccc2oc(nc2c1)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H8N4O/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
• InChIKey: FNGZREDJXWXRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)guanidine
• IUPAC Traditional name: guanidine, 2-benzoxazolyl-
• Synonyms: N-1,3-Benzoxazol-2-ylguanidine; N-Benzooxazol-2-yl-guanidine

Database IDs

• CAS Number: 39123-82-5
• MDL Number: MFCD00087216
• PubChem SID: 160997593
• PubChem CID: 222552

CALCULATED PROPERTIES

• Acid pKa: 19.615477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5432867
• LogD (pH = 7.4): 0.8125807
• Log P: 0.9781084
• Molar Refractivity: 58.3302 cm^3
• Polarizability: 18.660654 Å^3
• Polar Surface Area: 87.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 0.943
• Hydrophobicity(logP): 0.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%