Home > Compound List > Compound details
211491-78-0 molecular structure
click picture or here to close

ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride

ChemBase ID: 811071
Molecular Formular: C8H14ClN3O2
Molecular Mass: 219.66866
Monoisotopic Mass: 219.07745438
SMILES and InChIs

SMILES:
Cl.N[C@@H](Cc1[nH]cnc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@H](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/t7-;/m0./s1
InChIKey:
RTJYPVRGNJNPSX-FJXQXJEOSA-N

Cite this record

CBID:811071 http://www.chembase.cn/molecule-811071.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride
IUPAC Traditional name
ethyl (2S)-2-amino-3-(3H-imidazol-4-yl)propanoate hydrochloride
Synonyms
(S)-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-O30106 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30106 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle