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87647-06-1 molecular structure
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2-(1-methylpiperidin-4-yl)acetic acid

ChemBase ID: 37740
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
C1N(CCC(C1)CC(=O)O)C
Canonical SMILES:
CN1CCC(CC1)CC(=O)O
InChI:
InChI=1S/C8H15NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey:
KPQGGKCBIODRRY-UHFFFAOYSA-N

Cite this record

CBID:37740 http://www.chembase.cn/molecule-37740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-methylpiperidin-4-yl)acetic acid
IUPAC Traditional name
(1-methylpiperidin-4-yl)acetic acid
Synonyms
(1-Methylpiperidin-4-yl)acetic acid
(1-methyl-4-piperidinyl)acetic acid
CAS Number
87647-06-1
MDL Number
MFCD09055305
PubChem SID
161001047
PubChem CID
428619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 428619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4707465  H Acceptors
H Donor LogD (pH = 5.5) -2.3037894 
LogD (pH = 7.4) -2.2792578  Log P -2.275568 
Molar Refractivity 42.9451 cm3 Polarizability 16.785397 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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