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1060804-87-6 molecular structure
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1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 815071
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1cnccc1C
Canonical SMILES:
OC(=O)C1(CC1)c1cnccc1C
InChI:
InChI=1S/C10H11NO2/c1-7-2-5-11-6-8(7)10(3-4-10)9(12)13/h2,5-6H,3-4H2,1H3,(H,12,13)
InChIKey:
CCALOGXVTUKTEX-UHFFFAOYSA-N

Cite this record

CBID:815071 http://www.chembase.cn/molecule-815071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(4-methylpyridin-3-yl)cyclopropanecarboxylic acid
CAS Number
1060804-87-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37324 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37324 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.813639  H Acceptors
H Donor LogD (pH = 5.5) 0.21132538 
LogD (pH = 7.4) -1.2220876  Log P 0.35514548 
Molar Refractivity 47.5232 cm3 Polarizability 18.349274 Å3
Polar Surface Area 50.19 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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