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MFCD12550716 molecular structure
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4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid

ChemBase ID: 49788
Molecular Formular: C12H16N2O5
Molecular Mass: 268.26584
Monoisotopic Mass: 268.10592162
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)ccc1NCCCOCC)[O-]
Canonical SMILES:
CCOCCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C12H16N2O5/c1-2-19-7-3-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKey:
QFMUYWUUTPFYHB-UHFFFAOYSA-N

Cite this record

CBID:49788 http://www.chembase.cn/molecule-49788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid
IUPAC Traditional name
4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid
Synonyms
4-[(3-Ethoxypropyl)amino]-3-nitrobenzoic acid
MDL Number
MFCD12550716
PubChem SID
162054551
PubChem CID
25744628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 25744628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3586097  H Acceptors
H Donor LogD (pH = 5.5) 0.89348495 
LogD (pH = 7.4) -0.8561761  Log P 2.0633833 
Molar Refractivity 71.4902 cm3 Polarizability 25.668995 Å3
Polar Surface Area 104.38 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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