1-(1H-1,3-benzodiazol-2-yl)guanidine

• ChemBase ID: 60173
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(nc2c([nH]1)cccc2)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
• InChIKey: JJWCTKUQWXYIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)guanidine
• IUPAC Traditional name: 1-(benzimidazol-2-yl)guanidine
• Synonyms: N-1H-Benzimidazol-2-ylguanidine; 1-(1H-benzo[d]imidazol-2-yl)guanidine; 2-GUANIDINOBENZIMIDAZOLE; 2-Guanidinobenzimidazole; 2-胍啶苯并咪唑

Database IDs

• CAS Number: 5418-95-1
• EC Number: 226-527-8
• MDL Number: MFCD00005590
• PubChem SID: 162025914; 24895049
• PubChem CID: 36149

CALCULATED PROPERTIES

• Acid pKa: 11.608965
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4895384
• LogD (pH = 7.4): -0.9814544
• Log P: 0.917747
• Molar Refractivity: 60.5756 cm^3
• Polarizability: 19.479578 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H9N5

DETAILS

MP Biomedicals - 05213579

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G11802

Packaging
5 g in glass bottle