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

ChemBase ID: 77363
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
O=C(O)[C@H](N)Cc1c2c(ccc1)cccc2
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-/m1/s1
InChIKey:
OFYAYGJCPXRNBL-GFCCVEGCSA-N

Cite this record

CBID:77363 http://www.chembase.cn/molecule-77363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(naphthalen-1-yl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(naphthalen-1-yl)propanoic acid
Synonyms
3-(1-Naphthyl)-D-alanine
3-(Naphth-1-yl)-L-alanine
(2S)-2-Amino-3-(naphth-1-yl)propionic acid
1-[(2S)-2-Amino-2-carboxyethyl]naphthalene
(2S)-2-Amino-3-(naphth-1-yl)propanoic acid
3-(1-Naphthyl)-D-alanine
D-3-(1-NAPHTHYL)ALANINE
CAS Number
78306-92-0
55516-54-6
MDL Number
MFCD00038544
MFCD00066086
Beilstein Number
4352834
PubChem SID
24897758
162042236
PubChem CID
6950505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2 M HCl: soluble50 mg/mL, clear, yellow expand Show data source
Melting Point
254°C expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
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
≥99.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H13NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151728 external link
Crystalline powder

REFERENCES

REFERENCES

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PATENTS

PATENTS

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