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6836-22-2 molecular structure
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2-(7-methoxynaphthalen-1-yl)acetic acid

ChemBase ID: 243007
Molecular Formular: C13H12O3
Molecular Mass: 216.23258
Monoisotopic Mass: 216.07864424
SMILES and InChIs

SMILES:
c12c(CC(=O)O)cccc2ccc(c1)OC
Canonical SMILES:
COc1ccc2c(c1)c(ccc2)CC(=O)O
InChI:
InChI=1S/C13H12O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h2-6,8H,7H2,1H3,(H,14,15)
InChIKey:
GJPYHKXILUFWKV-UHFFFAOYSA-N

Cite this record

CBID:243007 http://www.chembase.cn/molecule-243007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-methoxynaphthalen-1-yl)acetic acid
IUPAC Traditional name
(7-methoxynaphthalen-1-yl)acetic acid
Synonyms
2-(7-methoxynaphthalen-1-yl)acetic acid
7-methoxy-1-Naphthaleneacetic acid
CAS Number
6836-22-2
MDL Number
MFCD12756806
PubChem SID
164298917
PubChem CID
13570105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13570105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.388192  H Acceptors
H Donor LogD (pH = 5.5) 1.3003113 
LogD (pH = 7.4) -0.4542772  Log P 2.4427996 
Molar Refractivity 60.279 cm3 Polarizability 24.542162 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.507 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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