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71780-40-0 molecular structure
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methyl 3-hydroxy-4-(hydroxymethyl)benzoate

ChemBase ID: 91326
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)CO)O)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)O)CO
InChI:
InChI=1S/C9H10O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,10-11H,5H2,1H3
InChIKey:
IPKROFXTOPMVEF-UHFFFAOYSA-N

Cite this record

CBID:91326 http://www.chembase.cn/molecule-91326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxy-4-(hydroxymethyl)benzoate
IUPAC Traditional name
methyl 3-hydroxy-4-(hydroxymethyl)benzoate
Synonyms
Methyl 3-hydroxy-4-(hydroxymethyl)benzoate
CAS Number
71780-40-0
MDL Number
MFCD08445667
PubChem SID
162078030
PubChem CID
13013948

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13013948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.528846  H Acceptors
H Donor LogD (pH = 5.5) 0.9057673 
LogD (pH = 7.4) 0.9026146  Log P 0.9058077 
Molar Refractivity 46.8801 cm3 Polarizability 17.855556 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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