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73477-53-9 molecular structure
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2-carbamimidamidopentanedioic acid

ChemBase ID: 131251
Molecular Formular: C6H11N3O4
Molecular Mass: 189.16924
Monoisotopic Mass: 189.07495585
SMILES and InChIs

SMILES:
C(CC(=O)O)C(C(=O)O)NC(=N)N
Canonical SMILES:
NC(=N)NC(C(=O)O)CCC(=O)O
InChI:
InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)
InChIKey:
RHVVRMJOHATSPD-UHFFFAOYSA-N

Cite this record

CBID:131251 http://www.chembase.cn/molecule-131251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-carbamimidamidopentanedioic acid
IUPAC Traditional name
2-carbamimidamidopentanedioic acid
Synonyms
GGA
α-Guanidinoglutaric acid
CAS Number
73477-53-9
MDL Number
MFCD00270869
PubChem SID
24278456
162225529
PubChem CID
2105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7788 external link Add to cart Please log in.
Data Source Data ID
PubChem 2105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0764315  H Acceptors
H Donor LogD (pH = 5.5) -4.193111 
LogD (pH = 7.4) -5.9177732  Log P -3.1315424 
Molar Refractivity 52.0023 cm3 Polarizability 16.086517 Å3
Polar Surface Area 136.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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