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211491-78-0 molecular structure
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ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride

ChemBase ID: 811069
Molecular Formular: C8H14ClN3O2
Molecular Mass: 219.66866
Monoisotopic Mass: 219.07745438
SMILES and InChIs

SMILES:
Cl.NC(Cc1[nH]cnc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(Cc1cnc[nH]1)N.Cl
InChI:
InChI=1S/C8H13N3O2.ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;/h4-5,7H,2-3,9H2,1H3,(H,10,11);1H
InChIKey:
RTJYPVRGNJNPSX-UHFFFAOYSA-N

Cite this record

CBID:811069 http://www.chembase.cn/molecule-811069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride
IUPAC Traditional name
ethyl 2-amino-3-(3H-imidazol-4-yl)propanoate hydrochloride
Synonyms
1-ETHOXYCARBONYL-2-(3H-IMIDAZOL-4-YL)-ETHYLAMINE HCL
CAS Number
211491-78-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30104 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30104 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.920543  H Acceptors
H Donor LogD (pH = 5.5) -2.7157533 
LogD (pH = 7.4) -1.0367744  Log P -0.8468533 
Molar Refractivity 47.5767 cm3 Polarizability 18.670116 Å3
Polar Surface Area 81.0 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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