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13047-04-6 molecular structure
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4-aminobenzene-1,2-diol

ChemBase ID: 159913
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
c1(ccc(cc1O)N)O
Canonical SMILES:
Nc1ccc(c(c1)O)O
InChI:
InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2
InChIKey:
KDHUXRBROABJBC-UHFFFAOYSA-N

Cite this record

CBID:159913 http://www.chembase.cn/molecule-159913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminobenzene-1,2-diol
IUPAC Traditional name
4-aminobenzene-1,2-diol
Synonyms
4-Aminopyrocatechol
1-Amino-3,4-dihydroxybenzene
3,4-Dihydroxyaniline
3,4-Dihydroxyphenylamine
4-Amino-1,2-benzenediol
4-Aminocatechol
A 3253
KYJ 3-018
Aminocatechol
CAS Number
13047-04-6
PubChem SID
162254048
PubChem CID
151726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A603280 external link Add to cart
PubChem 151726 external link
Data Source Data ID Price
TRC
A603280 external link Add to cart Please log in.
Data Source Data ID
PubChem 151726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.777915  H Acceptors
H Donor LogD (pH = 5.5) 0.42861822 
LogD (pH = 7.4) 0.53377926  Log P 0.53718925 
Molar Refractivity 34.7202 cm3 Polarizability 12.692087 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A603280 external link
A phenol derivative with inhibitory activity against matrix metalloproteinase (MMP).

REFERENCES

REFERENCES

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  • • Rubino, M.T. et al.: Arch. Pharm., 344, 557 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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