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78681-09-1 molecular structure
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3-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}propanoic acid

ChemBase ID: 138456
Molecular Formular: C16H17NO3
Molecular Mass: 271.31108
Monoisotopic Mass: 271.12084341
SMILES and InChIs

SMILES:
C[C@H](c1cccc2c1cccc2)NC(=O)CCC(=O)O
Canonical SMILES:
O=C(N[C@@H](c1cccc2c1cccc2)C)CCC(=O)O
InChI:
InChI=1S/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKey:
AUSXHLAOQYCBAR-LLVKDONJSA-N

Cite this record

CBID:138456 http://www.chembase.cn/molecule-138456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}propanoic acid
IUPAC Traditional name
3-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}propanoic acid
Synonyms
(R)-(+)-N-[1-(1-Naphthyl)ethyl]succinamic acid
(R)-(+)-N-[1-(1-萘基)乙基]琥珀酰胺酸
CAS Number
78681-09-1
MDL Number
MFCD00798364
PubChem SID
162232712
24869876
PubChem CID
16213040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461636 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.479684  H Acceptors
H Donor LogD (pH = 5.5) 1.0902168 
LogD (pH = 7.4) -0.6765618  Log P 2.1487753 
Molar Refractivity 75.7375 cm3 Polarizability 30.595789 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-159 °C(lit.) expand Show data source
Optical Rotation
[α]24/D +45°, c = 2 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
C10H7CH(CH3)NHCOCH2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461636 external link
Application
Acid for the resolution of amines.1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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