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886851-58-7 molecular structure
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1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid

ChemBase ID: 101402
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
N1(c2nc(cnc2)C)CCC(C(=O)O)CC1
Canonical SMILES:
OC(=O)C1CCN(CC1)c1cncc(n1)C
InChI:
InChI=1S/C11H15N3O2/c1-8-6-12-7-10(13-8)14-4-2-9(3-5-14)11(15)16/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKey:
MBDLISJDSPPRMR-UHFFFAOYSA-N

Cite this record

CBID:101402 http://www.chembase.cn/molecule-101402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
Synonyms
1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
CAS Number
886851-58-7
MDL Number
MFCD08235222
PubChem SID
162086761
PubChem CID
18525896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 18525896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9510021  H Acceptors
H Donor LogD (pH = 5.5) -1.1355349 
LogD (pH = 7.4) -2.7546043  Log P 0.22760439 
Molar Refractivity 59.4597 cm3 Polarizability 22.314877 Å3
Polar Surface Area 66.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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