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MFCD12912891 molecular structure
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methyl 2-(4-amino-1H-pyrazol-1-yl)acetate hydrochloride

ChemBase ID: 71795
Molecular Formular: C6H10ClN3O2
Molecular Mass: 191.6155
Monoisotopic Mass: 191.04615426
SMILES and InChIs

SMILES:
n1(cc(cn1)N)CC(=O)OC.Cl
Canonical SMILES:
COC(=O)Cn1cc(cn1)N.Cl
InChI:
InChI=1S/C6H9N3O2.ClH/c1-11-6(10)4-9-3-5(7)2-8-9;/h2-3H,4,7H2,1H3;1H
InChIKey:
LUOVVLLUZBQJTI-UHFFFAOYSA-N

Cite this record

CBID:71795 http://www.chembase.cn/molecule-71795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-amino-1H-pyrazol-1-yl)acetate hydrochloride
IUPAC Traditional name
methyl 2-(4-aminopyrazol-1-yl)acetate hydrochloride
Synonyms
Methyl (4-amino-1H-pyrazol-1-yl)acetate hydrochloride
methyl 2-(4-amino-1H-pyrazol-1-yl)acetate hydrochloride
MDL Number
MFCD12912891
PubChem SID
162037175
PubChem CID
45791804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8039745  LogD (pH = 7.4) -0.8039431 
Log P -0.80394274  Molar Refractivity 50.5155 cm3
Polarizability 14.642984 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150 - 152°C expand Show data source
Hydrophobicity(logP)
-0.564 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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