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78306-92-0 molecular structure
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(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

ChemBase ID: 5016
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
N[C@H](C(=O)O)Cc1cccc2c1cccc2
Canonical SMILES:
OC(=O)[C@H](Cc1cccc2c1cccc2)N
InChI:
InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
InChIKey:
OFYAYGJCPXRNBL-LBPRGKRZSA-N

Cite this record

CBID:5016 http://www.chembase.cn/molecule-5016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid
IUPAC Traditional name
β-naphthylalanine
Synonyms
(S)-α-Amino-1-naphthalenepropanoic acid
3-(1-Naphthyl)-L-alanine
NAPHTHALEN-2-YL-3-ALANINE
(2R)-2-Amino-3-(naphth-1-yl)propionic acid
3-(Naphth-1-yl)-D-alanine
1-[(2R)-2-Amino-2-carboxyethyl]naphthalene
(2R)-2-Amino-3-(naphth-1-yl)propanoic acid
(S)-2-Amino-3-(naphthalen-1-yl)propanoic acid
(S)-α-Amino-1-naphthalenepropanoic acid
L-3-(1-NAPHTHYL)ALANINE
CAS Number
78306-92-0
55516-54-6
MDL Number
MFCD00066086
MFCD00038544
Beilstein Number
4352833
PubChem SID
99443836
160968448
PubChem CID
2724883

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.6140146  H Acceptors
H Donor LogD (pH = 5.5) -0.19483837 
LogD (pH = 7.4) -0.19827187  Log P -0.19462584 
Molar Refractivity 61.5665 cm3 Polarizability 25.420156 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.44  LOG S -2.99 
Solubility (Water) 2.21e-01 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold 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
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank
DrugBank - DB07365 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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