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1040284-00-1 molecular structure
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2-amino-2-[1-hydroxy-4-(propan-2-yl)-1H-pyrazol-5-yl]acetic acid

ChemBase ID: 799896
Molecular Formular: C8H13N3O3
Molecular Mass: 199.20712
Monoisotopic Mass: 199.09569129
SMILES and InChIs

SMILES:
C(C(=O)O)(c1n(ncc1C(C)C)O)N
Canonical SMILES:
NC(c1c(cnn1O)C(C)C)C(=O)O
InChI:
InChI=1S/C8H13N3O3/c1-4(2)5-3-10-11(14)7(5)6(9)8(12)13/h3-4,6,14H,9H2,1-2H3,(H,12,13)
InChIKey:
UELRFOCHEGTRDT-UHFFFAOYSA-N

Cite this record

CBID:799896 http://www.chembase.cn/molecule-799896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-[1-hydroxy-4-(propan-2-yl)-1H-pyrazol-5-yl]acetic acid
IUPAC Traditional name
amino(2-hydroxy-4-isopropylpyrazol-3-yl)acetic acid
Synonyms
2-amino-2-(1-hydroxy-4-isopropyl-1H-pyrazol-5-yl)acetic acid
CAS Number
1040284-00-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14944 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14944 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6119528  H Acceptors
H Donor LogD (pH = 5.5) -2.6733637 
LogD (pH = 7.4) -2.8707325  Log P -2.6712399 
Molar Refractivity 60.2009 cm3 Polarizability 19.007149 Å3
Polar Surface Area 101.37 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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