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25784-00-3 molecular structure
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2-[(2-hydroxyethyl)amino]benzoic acid

ChemBase ID: 228361
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
c1(C(=O)O)c(NCCO)cccc1
Canonical SMILES:
OCCNc1ccccc1C(=O)O
InChI:
InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)
InChIKey:
KULNOANNPOGHQK-UHFFFAOYSA-N

Cite this record

CBID:228361 http://www.chembase.cn/molecule-228361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-hydroxyethyl)amino]benzoic acid
IUPAC Traditional name
2-[(2-hydroxyethyl)amino]benzoic acid
Synonyms
2-(2-Hydroxy-ethylamino)-benzoic acid
CAS Number
25784-00-3
MDL Number
MFCD01661528
PubChem SID
164284271
PubChem CID
117636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00207 external link Add to cart Please log in.
Data Source Data ID
PubChem 117636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7109833  H Acceptors
H Donor LogD (pH = 5.5) 0.13588294 
LogD (pH = 7.4) -1.631866  Log P 1.0635048 
Molar Refractivity 49.8003 cm3 Polarizability 18.130835 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
142 - 144°C expand Show data source
Hydrophobicity(logP)
1.596 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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