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3313-39-1 molecular structure
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(2S)-2-amino-N-(naphthalen-2-yl)butanediamide

ChemBase ID: 134014
Molecular Formular: C14H15N3O2
Molecular Mass: 257.2878
Monoisotopic Mass: 257.11642674
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)NC(=O)[C@H](CC(=O)N)N
Canonical SMILES:
NC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)cccc2)N
InChI:
InChI=1S/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKey:
LMENXDIQSZMBBL-LBPRGKRZSA-N

Cite this record

CBID:134014 http://www.chembase.cn/molecule-134014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-N-(naphthalen-2-yl)butanediamide
IUPAC Traditional name
(2S)-2-amino-N-(naphthalen-2-yl)butanediamide
Synonyms
L-Asparagine β-naphthylamide
CAS Number
3313-39-1
MDL Number
MFCD00134923
PubChem SID
162228291
PubChem CID
688379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3788 external link Add to cart Please log in.
Data Source Data ID
PubChem 688379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.216267  H Acceptors
H Donor LogD (pH = 5.5) -1.2790402 
LogD (pH = 7.4) 0.18963383  Log P 0.3963128 
Molar Refractivity 73.0824 cm3 Polarizability 29.132425 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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