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15569-99-0 molecular structure
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4-(methylamino)-4-(pyridin-3-yl)butanoic acid

ChemBase ID: 173296
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
c1ccncc1C(CCC(=O)O)NC
Canonical SMILES:
CNC(c1cccnc1)CCC(=O)O
InChI:
InChI=1S/C10H14N2O2/c1-11-9(4-5-10(13)14)8-3-2-6-12-7-8/h2-3,6-7,9,11H,4-5H2,1H3,(H,13,14)
InChIKey:
WERGJLUDJRKXIV-UHFFFAOYSA-N

Cite this record

CBID:173296 http://www.chembase.cn/molecule-173296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylamino)-4-(pyridin-3-yl)butanoic acid
IUPAC Traditional name
4-(methylamino)-4-(pyridin-3-yl)butanoic acid
Synonyms
γ-(Methylamino)-3-pyridinebutanoic Acid
(+/-)-γ-(3-Pyridyl)-γ-(methylamino)butyric Αcid
Ba 2698
NIH 10499
γ-(Methylamino)-3-pyridinebutyric Αcid
4-(Methylamino)-4-(3-pyridyl)butyric Acid
CAS Number
15569-99-0
PubChem SID
164229206
PubChem CID
4253267

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M287030 external link Add to cart
PubChem 4253267 external link
Data Source Data ID Price
TRC
M287030 external link Add to cart Please log in.
Data Source Data ID
PubChem 4253267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.968166  H Acceptors
H Donor LogD (pH = 5.5) -2.1044443 
LogD (pH = 7.4) -2.0967817  Log P -2.0952845 
Molar Refractivity 52.3583 cm3 Polarizability 20.675508 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
133-134°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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