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912454-38-7 molecular structure
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5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid

ChemBase ID: 43112
Molecular Formular: C10H10BrNO3
Molecular Mass: 272.0953
Monoisotopic Mass: 270.98440519
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(c(nc1)OCC1CC1)Br
Canonical SMILES:
Brc1cc(cnc1OCC1CC1)C(=O)O
InChI:
InChI=1S/C10H10BrNO3/c11-8-3-7(10(13)14)4-12-9(8)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey:
NDDUCEMRFZUCTI-UHFFFAOYSA-N

Cite this record

CBID:43112 http://www.chembase.cn/molecule-43112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid
IUPAC Traditional name
5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid
Synonyms
5-Bromo-6-(cyclopropylmethoxy)nicotinic acid
CAS Number
912454-38-7
MDL Number
MFCD09972228
PubChem SID
162047875
PubChem CID
21109708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21109708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7505236  H Acceptors
H Donor LogD (pH = 5.5) 0.6491736 
LogD (pH = 7.4) -0.88518155  Log P 2.3992724 
Molar Refractivity 57.4988 cm3 Polarizability 22.090595 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176 - 178 °C expand Show data source
176-178°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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