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1241725-63-2 molecular structure
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4-(4-bromophenyl)piperidine-4-carboxylic acid hydrochloride

ChemBase ID: 63799
Molecular Formular: C12H15BrClNO2
Molecular Mass: 320.61
Monoisotopic Mass: 318.99746841
SMILES and InChIs

SMILES:
C1(C(=O)O)(c2ccc(Br)cc2)CCNCC1.Cl
Canonical SMILES:
OC(=O)C1(CCNCC1)c1ccc(cc1)Br.Cl
InChI:
InChI=1S/C12H14BrNO2.ClH/c13-10-3-1-9(2-4-10)12(11(15)16)5-7-14-8-6-12;/h1-4,14H,5-8H2,(H,15,16);1H
InChIKey:
IBKBIHPBVZJONK-UHFFFAOYSA-N

Cite this record

CBID:63799 http://www.chembase.cn/molecule-63799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)piperidine-4-carboxylic acid hydrochloride
IUPAC Traditional name
4-(4-bromophenyl)piperidine-4-carboxylic acid hydrochloride
Synonyms
4-(4-Bromophenyl)piperidine-4-carboxylic acid hydrochloride
CAS Number
1241725-63-2
MDL Number
MFCD17015068
PubChem SID
162029538
PubChem CID
49761296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069124 external link Add to cart Please log in.
Data Source Data ID
PubChem 49761296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.131845  H Acceptors
H Donor LogD (pH = 5.5) -0.13422063 
LogD (pH = 7.4) -0.13346893  Log P -0.1330292 
Molar Refractivity 65.2941 cm3 Polarizability 25.490522 Å3
Polar Surface Area 49.33 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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