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2578-58-7 molecular structure
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2-[2-amino-3-(1H-imidazol-5-yl)propanamido]acetic acid

ChemBase ID: 104836
Molecular Formular: C8H12N4O3
Molecular Mass: 212.20588
Monoisotopic Mass: 212.09094026
SMILES and InChIs

SMILES:
NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
Canonical SMILES:
NC(C(=O)NCC(=O)O)Cc1c[nH]cn1
InChI:
InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)
InChIKey:
LYCVKHSJGDMDLM-UHFFFAOYSA-N

Cite this record

CBID:104836 http://www.chembase.cn/molecule-104836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-amino-3-(1H-imidazol-5-yl)propanamido]acetic acid
2-[2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
IUPAC Traditional name
[2-amino-3-(3H-imidazol-4-yl)propanamido]acetic acid
[2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
Synonyms
His-Gly
HIS-GLY
CAS Number
2578-58-7
MDL Number
MFCD00037863
PubChem SID
162091791
24895835
PubChem CID
351662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 351662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3379238  H Acceptors
H Donor LogD (pH = 5.5) -5.094753 
LogD (pH = 7.4) -4.4697876  Log P -4.487217 
Molar Refractivity 50.8625 cm3 Polarizability 19.728806 Å3
Polar Surface Area 121.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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