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55-57-2 molecular structure
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1-carbamimidamido-N-phenylmethanimidamide hydrochloride

ChemBase ID: 111006
Molecular Formular: C8H12ClN5
Molecular Mass: 213.66738
Monoisotopic Mass: 213.07812309
SMILES and InChIs

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

Cite this record

CBID:111006 http://www.chembase.cn/molecule-111006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carbamimidamido-N-phenylmethanimidamide hydrochloride
IUPAC Traditional name
phenyl biguanide hydrochloride
Synonyms
1-Phenylbiguanide hydrochloride
1-carbamimidamido-N-phenylmethanimidamide hydrochloride
1-PHENYLBIGUANIDE HYDROCHLORIDE
PHENYL BIGUANIDE HYDROCHLORIDE
1-苯基双胍 盐酸盐
CAS Number
55-57-2
EC Number
200-239-2
MDL Number
MFCD00035040
PubChem SID
162106442
24898259
PubChem CID
5932

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 142°C expand Show data source
244-247 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.0 expand Show data source
RTECS
DU2550000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 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
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5NHC(=NH)NHC(=NH)NH2·HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217377 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P19906 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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