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380194-19-4 molecular structure
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4-(3-methylpiperidin-1-yl)-3-nitrobenzoic acid

ChemBase ID: 22035
Molecular Formular: C13H16N2O4
Molecular Mass: 264.27714
Monoisotopic Mass: 264.111007
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCC(C1)C
Canonical SMILES:
CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)11-5-4-10(13(16)17)7-12(11)15(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey:
IXKFKPMYUCTQPG-UHFFFAOYSA-N

Cite this record

CBID:22035 http://www.chembase.cn/molecule-22035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-methylpiperidin-1-yl)-3-nitrobenzoic acid
IUPAC Traditional name
4-(3-methylpiperidin-1-yl)-3-nitrobenzoic acid
Synonyms
4-(3-Methylpiperidin-1-yl)-3-nitrobenzoic acid
4-(3-Methyl-piperidin-1-yl)-3-nitro-benzoic acid
CAS Number
380194-19-4
MDL Number
MFCD02720464
PubChem SID
160985342
PubChem CID
3826134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3826134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.343288  H Acceptors
H Donor LogD (pH = 5.5) 1.709852 
LogD (pH = 7.4) -0.03701551  Log P 2.8941958 
Molar Refractivity 71.6811 cm3 Polarizability 26.041811 Å3
Polar Surface Area 86.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-148°C expand Show data source
90 - 94°C expand Show data source
Hydrophobicity(logP)
4.002 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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