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102014-77-7 molecular structure
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2-(1-methylpyrrolidin-3-yl)acetic acid

ChemBase ID: 50460
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N1(CC(CC(=O)O)CC1)C
Canonical SMILES:
CN1CCC(C1)CC(=O)O
InChI:
InChI=1S/C7H13NO2/c1-8-3-2-6(5-8)4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKey:
GXZULSXLGWEQFS-UHFFFAOYSA-N

Cite this record

CBID:50460 http://www.chembase.cn/molecule-50460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-methylpyrrolidin-3-yl)acetic acid
IUPAC Traditional name
(1-methylpyrrolidin-3-yl)acetic acid
Synonyms
2-(1-Methyl-3-pyrrolidinyl)acetic acid
(1-methyl-3-pyrrolidinyl)acetic acid
2-(1-Methylpyrrolidin-3-yl)acetic acid
CAS Number
102014-77-7
MDL Number
MFCD13563016
PubChem SID
162055223
PubChem CID
19362950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19362950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3107057  H Acceptors
H Donor LogD (pH = 5.5) -2.666835 
LogD (pH = 7.4) -2.6460855  Log P -2.645647 
Molar Refractivity 38.2671 cm3 Polarizability 14.9515705 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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