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73086-08-5 molecular structure
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2-(2-amino-1H-imidazol-4-yl)acetic acid

ChemBase ID: 798980
Molecular Formular: C5H7N3O2
Molecular Mass: 141.12798
Monoisotopic Mass: 141.05382648
SMILES and InChIs

SMILES:
C(C(=O)O)c1nc([nH]c1)N
Canonical SMILES:
Nc1nc(c[nH]1)CC(=O)O
InChI:
InChI=1S/C5H7N3O2/c6-5-7-2-3(8-5)1-4(9)10/h2H,1H2,(H,9,10)(H3,6,7,8)
InChIKey:
KDDUTQUVRGNVGU-UHFFFAOYSA-N

Cite this record

CBID:798980 http://www.chembase.cn/molecule-798980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-1H-imidazol-4-yl)acetic acid
IUPAC Traditional name
(2-amino-1H-imidazol-4-yl)acetic acid
Synonyms
(2-AMINO-1H-IMIDAZOL-4-YL)-ACETIC ACID
CAS Number
73086-08-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13137 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13137 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6686502  H Acceptors
H Donor LogD (pH = 5.5) -2.0313501 
LogD (pH = 7.4) -2.0467525  Log P -2.0346267 
Molar Refractivity 34.1221 cm3 Polarizability 12.5999155 Å3
Polar Surface Area 92.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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