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2465-97-6 molecular structure
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1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine

ChemBase ID: 112110
Molecular Formular: C9H23N7
Molecular Mass: 229.32582
Monoisotopic Mass: 229.20149377
SMILES and InChIs

SMILES:
NC(=N)NCCCCNCCCNC(=N)N
Canonical SMILES:
NC(=N)NCCCNCCCCNC(=N)N
InChI:
InChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)
InChIKey:
KESWKVCUKVUPPR-UHFFFAOYSA-N

Cite this record

CBID:112110 http://www.chembase.cn/molecule-112110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine
IUPAC Traditional name
1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine
Synonyms
HIRUDONINE SULFATE
CAS Number
2465-97-6
PubChem SID
162098211
PubChem CID
159662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 159662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -9.823701  LogD (pH = 7.4) -8.740493 
Log P -1.8171054  Molar Refractivity 86.3976 cm3
Polarizability 24.844463 Å3 Polar Surface Area 135.83 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222595 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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