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5418-95-1 molecular structure
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1-(1H-1,3-benzodiazol-2-yl)guanidine

ChemBase ID: 60173
Molecular Formular: C8H9N5
Molecular Mass: 175.19056
Monoisotopic Mass: 175.08579531
SMILES and InChIs

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

Cite this record

CBID:60173 http://www.chembase.cn/molecule-60173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
5418-95-1
EC Number
226-527-8
MDL Number
MFCD00005590
PubChem SID
162025914
24895049
PubChem CID
36149

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.608965  H Acceptors
H Donor LogD (pH = 5.5) -1.4895384 
LogD (pH = 7.4) -0.9814544  Log P 0.917747 
Molar Refractivity 60.5756 cm3 Polarizability 19.479578 Å3
Polar Surface Area 90.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-244 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H9N5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213579 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - G11802 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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