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157134-51-5 molecular structure
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(2S)-2-methoxy-2-(naphthalen-2-yl)acetic acid

ChemBase ID: 141373
Molecular Formular: C13H12O3
Molecular Mass: 216.23258
Monoisotopic Mass: 216.07864424
SMILES and InChIs

SMILES:
CO[C@@H](c1ccc2ccccc2c1)C(=O)O
Canonical SMILES:
CO[C@@H](c1ccc2c(c1)cccc2)C(=O)O
InChI:
InChI=1S/C13H12O3/c1-16-12(13(14)15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3,(H,14,15)/t12-/m0/s1
InChIKey:
OQVFHDWREDKUCW-LBPRGKRZSA-N

Cite this record

CBID:141373 http://www.chembase.cn/molecule-141373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methoxy-2-(naphthalen-2-yl)acetic acid
IUPAC Traditional name
(S)-methoxy(naphthalen-2-yl)acetic acid
Synonyms
(S)-2-NMA
(S)-α-Methoxy-2-naphthaleneacetic acid
(S)-α-Methoxy-2-naphthylacetic acid
(S)-α-甲氧基-2-萘醋酸
(S)-α-甲氧基-2-萘乙酸
CAS Number
157134-51-5
MDL Number
MFCD10000872
PubChem SID
162235607
PubChem CID
15386038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669989 external link Add to cart Please log in.
Data Source Data ID
PubChem 15386038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.083267  H Acceptors
H Donor LogD (pH = 5.5) 1.0987179 
LogD (pH = 7.4) -0.58094305  Log P 2.5284388 
Molar Refractivity 59.9052 cm3 Polarizability 24.554844 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101-104 °C expand Show data source
Optical Rotation
[α]/D +177±5°, c = 0.1 in methanol expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Optical Purity
enantiomeric excess: ≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H12O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669989 external link
Packaging
100, 500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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