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6265-14-1 molecular structure
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5-amino-2-hydroxy-3-methylbenzoic acid

ChemBase ID: 13622
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C(=O)O)O)C)N
Canonical SMILES:
Nc1cc(C)c(c(c1)C(=O)O)O
InChI:
InChI=1S/C8H9NO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)
InChIKey:
PYZAJVNHGMYHFW-UHFFFAOYSA-N

Cite this record

CBID:13622 http://www.chembase.cn/molecule-13622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-hydroxy-3-methylbenzoic acid
IUPAC Traditional name
5-amino-2-hydroxy-3-methylbenzoic acid
Synonyms
5-amino-2-hydroxy-3-methylbenzoic acid
5-Amino-2-hydroxy-3-methyl-benzoic acid
CAS Number
6265-14-1
MDL Number
MFCD04035023
PubChem SID
160976929
PubChem CID
1086035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1086035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0529935  H Acceptors
H Donor LogD (pH = 5.5) 0.124482006 
LogD (pH = 7.4) -1.00713  Log P 0.20571595 
Molar Refractivity 45.0367 cm3 Polarizability 16.216349 Å3
Polar Surface Area 83.55 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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