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1025555-34-3 molecular structure
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2-amino-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

ChemBase ID: 307518
Molecular Formular: C8H13N3O2
Molecular Mass: 183.20772
Monoisotopic Mass: 183.10077667
SMILES and InChIs

SMILES:
c1(c(nn(c1C)C)C)C(C(=O)O)N
Canonical SMILES:
OC(=O)C(c1c(C)nn(c1C)C)N
InChI:
InChI=1S/C8H13N3O2/c1-4-6(7(9)8(12)13)5(2)11(3)10-4/h7H,9H2,1-3H3,(H,12,13)
InChIKey:
STHZFZDWFBBWOW-UHFFFAOYSA-N

Cite this record

CBID:307518 http://www.chembase.cn/molecule-307518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
IUPAC Traditional name
amino(trimethylpyrazol-4-yl)acetic acid
Synonyms
amino(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid
CAS Number
1025555-34-3
MDL Number
MFCD07366340

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7144487  LogD (pH = 7.4) -2.746066 
Log P -2.7146714  Molar Refractivity 59.0059 cm3
Polarizability 18.188826 Å3 Polar Surface Area 81.14 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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