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44830-55-9 molecular structure
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1-cyano-3-(propan-2-yl)guanidine

ChemBase ID: 165062
Molecular Formular: C5H10N4
Molecular Mass: 126.1597
Monoisotopic Mass: 126.09054634
SMILES and InChIs

SMILES:
CC(NC(=N)NC#N)C
Canonical SMILES:
N#CNC(=N)NC(C)C
InChI:
InChI=1S/C5H10N4/c1-4(2)9-5(7)8-3-6/h4H,1-2H3,(H3,7,8,9)
InChIKey:
SRUGWSFEPMKUAK-UHFFFAOYSA-N

Cite this record

CBID:165062 http://www.chembase.cn/molecule-165062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyano-3-(propan-2-yl)guanidine
IUPAC Traditional name
1-cyano-3-isopropylguanidine
Synonyms
N-Cyano-N'-(1-methylethyl)guanidine
Isopropyldicyandiamide
3-Cyano-1-isopropylguanidine
NSC 643485
1-Cyano-3-isopropylguanidine
CAS Number
44830-55-9
PubChem SID
162259195
PubChem CID
370391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C955800 external link Add to cart
PubChem 370391 external link
Data Source Data ID Price
TRC
C955800 external link Add to cart Please log in.
Data Source Data ID
PubChem 370391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.020517  H Acceptors
H Donor LogD (pH = 5.5) -2.3301635 
LogD (pH = 7.4) -1.8123845  Log P 0.07227926 
Molar Refractivity 45.5343 cm3 Polarizability 12.808208 Å3
Polar Surface Area 71.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
87-89°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C955800 external link
An intermediate commonly used for the synthesis of guanide derivatives.An Impurity in the synthesis of Chlorguanide (C329500).

REFERENCES

REFERENCES

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  • • Jensen, N., et al.: J. Med. Chem., 44, 3925 (2001)
  • • Paci, A., et al.: J. Pharm. Biomed. Anal., 27, 1 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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