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27023-06-9 molecular structure
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3-hydroxy-2,5-dimethylbenzoic acid

ChemBase ID: 811838
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1(C(=O)O)c(c(cc(c1)C)O)C
Canonical SMILES:
Cc1cc(O)c(c(c1)C(=O)O)C
InChI:
InChI=1S/C9H10O3/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4,10H,1-2H3,(H,11,12)
InChIKey:
TUWYDGRWPNEWNJ-UHFFFAOYSA-N

Cite this record

CBID:811838 http://www.chembase.cn/molecule-811838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2,5-dimethylbenzoic acid
IUPAC Traditional name
3-hydroxy-2,5-dimethylbenzoic acid
Synonyms
2,5-DIMETHYL-3-HYDROXYBENZOIC ACID
CAS Number
27023-06-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31281 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31281 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7517447  H Acceptors
H Donor LogD (pH = 5.5) 0.60528105 
LogD (pH = 7.4) -0.9308226  Log P 2.3541062 
Molar Refractivity 45.3775 cm3 Polarizability 16.810104 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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