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102-02-3 molecular structure
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1-carbamimidamido-N-phenylmethanimidamide

ChemBase ID: 111019
Molecular Formular: C8H11N5
Molecular Mass: 177.20644
Monoisotopic Mass: 177.10144538
SMILES and InChIs

SMILES:
NC(=N)NC(=N)Nc1ccccc1
Canonical SMILES:
N=C(Nc1ccccc1)NC(=N)N
InChI:
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChIKey:
CUQCMXFWIMOWRP-UHFFFAOYSA-N

Cite this record

CBID:111019 http://www.chembase.cn/molecule-111019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carbamimidamido-N-phenylmethanimidamide
IUPAC Traditional name
1-carbamimidamido-N-phenylmethanimidamide
phenyl biguanide
Synonyms
N -Phenylimidodicarbonimidic diamide
Biguanide
Phenylbiguanide
PHENYL BIGUANIDE
CAS Number
102-02-3
EC Number
202-998-5
PubChem SID
162103040
PubChem CID
4780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.0323963  LogD (pH = 7.4) -2.8843133 
Log P 0.72606313  Molar Refractivity 72.9064 cm3
Polarizability 18.874489 Å3 Polar Surface Area 97.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
DU2450000 expand Show data source
MSDS Link
Download expand Show data source
Mechanism of Action
Serotoninergic expand Show data source
Certificate of Analysis
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Application(s)
Psychostimulant expand Show data source
Tranquilizer expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217436 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1470B, (nmr)
  • • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 414C, (ir)
  • • Inorg. Synth., 1963, 7, 56; 58, (synth)
  • • Takimoto, M., Nippon Kagaku Zasshi, 1964, 85, 168, (ir)
  • • Nandi, S.D., Tetrahedron, 1972, 28, 845, (uv)
  • • Ernst, S.R. et al., Acta Cryst. B, 1977, 33, 235, (cryst struct)
  • • Martin, A. et al., Acta Cryst. C, 1996, 52, 966; 1048, (cryst struct, salts)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PEO000
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PATENTS

PATENTS

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INTERNET

INTERNET

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