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40154-29-8 molecular structure
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2-(6-methoxy-3,4-dihydronaphthalen-1-yl)acetic acid

ChemBase ID: 294765
Molecular Formular: C13H14O3
Molecular Mass: 218.24846
Monoisotopic Mass: 218.09429431
SMILES and InChIs

SMILES:
O=C(O)CC1=CCCc2c1ccc(OC)c2
Canonical SMILES:
COc1ccc2c(c1)CCC=C2CC(=O)O
InChI:
InChI=1S/C13H14O3/c1-16-11-5-6-12-9(7-11)3-2-4-10(12)8-13(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKey:
LHJAOUWMVAESSA-UHFFFAOYSA-N

Cite this record

CBID:294765 http://www.chembase.cn/molecule-294765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-methoxy-3,4-dihydronaphthalen-1-yl)acetic acid
IUPAC Traditional name
(6-methoxy-3,4-dihydronaphthalen-1-yl)acetic acid
Synonyms
2-(6-Methoxy-3,4-dihydronaphthalen-1-yl)acetic acid
CAS Number
40154-29-8
MDL Number
MFCD24479918
PubChem SID
180680296
PubChem CID
21691395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD254274 Please log in.
Data Source Data ID
PubChem 21691395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2650456  H Acceptors
H Donor LogD (pH = 5.5) 1.1549984 
LogD (pH = 7.4) -0.57583416  Log P 2.4123287 
Molar Refractivity 61.6684 cm3 Polarizability 23.428423 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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