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374063-88-4 molecular structure
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2-[(2-aminoethyl)amino]-3-nitrobenzoic acid

ChemBase ID: 73382
Molecular Formular: C9H11N3O4
Molecular Mass: 225.20134
Monoisotopic Mass: 225.07495585
SMILES and InChIs

SMILES:
[N+](=O)(c1cccc(c1NCCN)C(=O)O)[O-]
Canonical SMILES:
NCCNc1c(cccc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C9H11N3O4/c10-4-5-11-8-6(9(13)14)2-1-3-7(8)12(15)16/h1-3,11H,4-5,10H2,(H,13,14)
InChIKey:
BWRXJVGKSNXVJG-UHFFFAOYSA-N

Cite this record

CBID:73382 http://www.chembase.cn/molecule-73382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-aminoethyl)amino]-3-nitrobenzoic acid
IUPAC Traditional name
2-[(2-aminoethyl)amino]-3-nitrobenzoic acid
Synonyms
2[(2-Aminoethyl)amino]-3-nitrobenzoic acid
CAS Number
374063-88-4
MDL Number
MFCD06245326
PubChem SID
162038302
PubChem CID
2771613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2771613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.143436  H Acceptors
H Donor LogD (pH = 5.5) -1.3812126 
LogD (pH = 7.4) -1.3683994  Log P -1.3672035 
Molar Refractivity 58.7825 cm3 Polarizability 20.985218 Å3
Polar Surface Area 121.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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