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MFCD09054665 molecular structure
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1-[(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid hydrochloride

ChemBase ID: 280169
Molecular Formular: C11H15BrClNO2S
Molecular Mass: 340.6643
Monoisotopic Mass: 338.96953941
SMILES and InChIs

SMILES:
N1(C(C(=O)O)CCCC1)Cc1sc(cc1)Br.Cl
Canonical SMILES:
OC(=O)C1CCCCN1Cc1ccc(s1)Br.Cl
InChI:
InChI=1S/C11H14BrNO2S.ClH/c12-10-5-4-8(16-10)7-13-6-2-1-3-9(13)11(14)15;/h4-5,9H,1-3,6-7H2,(H,14,15);1H
InChIKey:
NHUQZJHVXZEYTG-UHFFFAOYSA-N

Cite this record

CBID:280169 http://www.chembase.cn/molecule-280169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid hydrochloride
IUPAC Traditional name
1-[(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid hydrochloride
Synonyms
1-[(5-bromothien-2-yl)methyl]piperidine-2-carboxylic acid hydrochloride
MDL Number
MFCD09054665
PubChem SID
180665700
PubChem CID
16317473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87253 external link Add to cart Please log in.
Data Source Data ID
PubChem 16317473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6367857  H Acceptors
H Donor LogD (pH = 5.5) 0.79784 
LogD (pH = 7.4) 0.11848886  Log P 0.82114774 
Molar Refractivity 66.2452 cm3 Polarizability 26.139793 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.341 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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