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120321-65-5 molecular structure
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4-(butylamino)-3-nitrobenzoic acid

ChemBase ID: 49297
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)ccc1NCCCC)[O-]
Canonical SMILES:
CCCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C11H14N2O4/c1-2-3-6-12-9-5-4-8(11(14)15)7-10(9)13(16)17/h4-5,7,12H,2-3,6H2,1H3,(H,14,15)
InChIKey:
PATRMRVHZVOHEB-UHFFFAOYSA-N

Cite this record

CBID:49297 http://www.chembase.cn/molecule-49297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(butylamino)-3-nitrobenzoic acid
IUPAC Traditional name
4-(butylamino)-3-nitrobenzoic acid
Synonyms
4-(Butylamino)-3-nitrobenzoic acid
CAS Number
120321-65-5
MDL Number
MFCD00434901
PubChem SID
162054060
PubChem CID
2829816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
052786 external link Add to cart Please log in.
Data Source Data ID
PubChem 2829816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3587193  H Acceptors
H Donor LogD (pH = 5.5) 1.847693 
LogD (pH = 7.4) 0.09801328  Log P 3.0174901 
Molar Refractivity 64.7063 cm3 Polarizability 23.099863 Å3
Polar Surface Area 95.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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