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122745-12-4 molecular structure
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(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid hydrochloride

ChemBase ID: 813300
Molecular Formular: C13H14ClNO2
Molecular Mass: 251.70876
Monoisotopic Mass: 251.07130637
SMILES and InChIs

SMILES:
Cl.N[C@@H](Cc1ccc2c(cccc2)c1)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc2c(c1)cccc2)N.Cl
InChI:
InChI=1S/C13H13NO2.ClH/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);1H/t12-;/m0./s1
InChIKey:
QXEYSNIVQNSZGX-YDALLXLXSA-N

Cite this record

CBID:813300 http://www.chembase.cn/molecule-813300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid hydrochloride
IUPAC Traditional name
β-(2-naphthyl)-alanine hydrochloride
Synonyms
3-(2-NAPHTHYL)-L-ALANINE HYDROCHLORIDE
CAS Number
122745-12-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34617 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34617 external link Add to cart Please log in.
Data Source Data ID

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

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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