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312309-43-6 molecular structure
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2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

ChemBase ID: 17253
Molecular Formular: C7H9BrN2O2
Molecular Mass: 233.06256
Monoisotopic Mass: 231.98473954
SMILES and InChIs

SMILES:
n1(nc(c(c1C)Br)C)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nc(c(c1C)Br)C
InChI:
InChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey:
DBQZMBXCYZSMDQ-UHFFFAOYSA-N

Cite this record

CBID:17253 http://www.chembase.cn/molecule-17253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
IUPAC Traditional name
(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid
Synonyms
(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-acetic acid
CAS Number
312309-43-6
MDL Number
MFCD00297197
PubChem SID
160980560
PubChem CID
819616

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3377328  H Acceptors
H Donor LogD (pH = 5.5) -1.7287478 
LogD (pH = 7.4) -2.52082  Log P 0.32868078 
Molar Refractivity 58.41 cm3 Polarizability 17.942991 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238 - 240°C expand Show data source
Partition Coefficient
0.7 expand Show data source
Hydrophobicity(logP)
1.355 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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