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1177281-06-9 molecular structure
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1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

ChemBase ID: 308102
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
c1(n(ccc1)C)CN1CCC(C(=O)O)CC1
Canonical SMILES:
OC(=O)C1CCN(CC1)Cc1cccn1C
InChI:
InChI=1S/C12H18N2O2/c1-13-6-2-3-11(13)9-14-7-4-10(5-8-14)12(15)16/h2-3,6,10H,4-5,7-9H2,1H3,(H,15,16)
InChIKey:
PERUOFFRAGVMGI-UHFFFAOYSA-N

Cite this record

CBID:308102 http://www.chembase.cn/molecule-308102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[(1-methylpyrrol-2-yl)methyl]piperidine-4-carboxylic acid
Synonyms
1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-piperidinecarboxylic acid
CAS Number
1177281-06-9
MDL Number
MFCD11053917

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.531451  LogD (pH = 7.4) -1.5221843 
Log P -1.5166719  Molar Refractivity 62.5156 cm3
Polarizability 23.996977 Å3 Polar Surface Area 45.47 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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