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76985-09-6 molecular structure
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(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 77364
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
O=C(O)[C@H](N)Cc1cc2ccccc2cc1
Canonical SMILES:
OC(=O)[C@@H](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)/t12-/m1/s1
InChIKey:
JPZXHKDZASGCLU-GFCCVEGCSA-N

Cite this record

CBID:77364 http://www.chembase.cn/molecule-77364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
Synonyms
3-Naphth-2-yl-D-phenylalanine
3-(2-Naphthyl)-D-alanine
3-(2-NAPHTHYL)-D-ALANINE
CAS Number
76985-09-6
MDL Number
MFCD00038546
Beilstein Number
4352384
PubChem SID
24886123
162042237
24897733
PubChem CID
2733661

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 Warning
Irritant 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
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N5387 external link
Biochem/physiol Actions
3-(2-Naphthyl)-D-alanine is an amino acid derivative that has been used to synthesize cholecystokinin analogues.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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