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14108-60-2 molecular structure
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2-amino-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 104401
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
NC(Cc1cc2c(cccc2)cc1)C(=O)O
Canonical SMILES:
OC(=O)C(Cc1ccc2c(c1)cccc2)N
InChI:
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)
InChIKey:
JPZXHKDZASGCLU-UHFFFAOYSA-N

Cite this record

CBID:104401 http://www.chembase.cn/molecule-104401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(naphthalen-2-yl)propanoic acid
IUPAC Traditional name
β-(2-naphthyl)-alanine
β-naphthylalanine
Synonyms
3-(2-Naphthyl)-DL-alanine
DL-3-(2-NAPHTHYL)ALANINE
CAS Number
14108-60-2
MDL Number
MFCD00070216
PubChem SID
162091824
24897750
PubChem CID
250399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 250399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.607654  H Acceptors
H Donor LogD (pH = 5.5) -0.19489686 
LogD (pH = 7.4) -0.19816035  Log P -0.19468407 
Molar Refractivity 61.5665 cm3 Polarizability 25.419708 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N5762 external link
Biochem/physiol Actions
3-(2-Naphthyl)-DL-alanine is an unnatural amino acid. The L-enantiomer has been incorporated into E. coli showing allowing for further understanding of protein function.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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