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1219429-37-4 molecular structure
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methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride

ChemBase ID: 160938
Molecular Formular: C10H12ClN3O2
Molecular Mass: 241.67418
Monoisotopic Mass: 241.06180432
SMILES and InChIs

SMILES:
c12c(cccn1)c(c[nH]2)C(N)C(=O)OC.Cl
Canonical SMILES:
COC(=O)C(c1c[nH]c2c1cccn2)N.Cl
InChI:
InChI=1S/C10H11N3O2.ClH/c1-15-10(14)8(11)7-5-13-9-6(7)3-2-4-12-9;/h2-5,8H,11H2,1H3,(H,12,13);1H
InChIKey:
GKRULKUGRGUSON-UHFFFAOYSA-N

Cite this record

CBID:160938 http://www.chembase.cn/molecule-160938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride
IUPAC Traditional name
methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride
Synonyms
α-Amino-1H-pyrrolo[2,3-b]pyridine-3-acetic Acid Methyl Ester Hydrochloride
D,L-7-Aza-3-indolylglycine, Methyl Ester, Hydrochloride
CAS Number
1219429-37-4
PubChem SID
162255073
PubChem CID
49758934

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A800520 external link Add to cart
PubChem 49758934 external link
Data Source Data ID Price
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A800520 external link Add to cart Please log in.
Data Source Data ID
PubChem 49758934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.979039  H Acceptors
H Donor LogD (pH = 5.5) -1.202772 
LogD (pH = 7.4) 0.069467165  Log P 0.18339953 
Molar Refractivity 54.0126 cm3 Polarizability 21.787096 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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