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21752-34-1 molecular structure
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3-{[(1S)-1-phenylethyl]carbamoyl}propanoic acid

ChemBase ID: 150839
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)NC(=O)CCC(=O)O
Canonical SMILES:
C[C@@H](c1ccccc1)NC(=O)CCC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKey:
WUEKFTPKHWMMIP-VIFPVBQESA-N

Cite this record

CBID:150839 http://www.chembase.cn/molecule-150839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(1S)-1-phenylethyl]carbamoyl}propanoic acid
IUPAC Traditional name
3-{[(1S)-1-phenylethyl]carbamoyl}propanoic acid
Synonyms
(S)-(-)-N-(α-Methylbenzyl)succinamidic acid
(S)-(-)-N-(1-Phenylethyl)succinamic acid
(S)-(-)-N-(α-甲基苄基)琥珀酰胺酸
(S)-(-)-N-(1-苯乙基)琥珀酰胺酸
CAS Number
21752-34-1
EC Number
244-569-5
MDL Number
MFCD00077433
Beilstein Number
3205511
PubChem SID
162244999
24869856
PubChem CID
89036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461431 external link Add to cart Please log in.
Data Source Data ID
PubChem 89036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.463608  H Acceptors
H Donor LogD (pH = 5.5) 0.08609161 
LogD (pH = 7.4) -1.6788746  Log P 1.1592987 
Molar Refractivity 59.2873 cm3 Polarizability 23.107845 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
100-104 °C(lit.) expand Show data source
Optical Rotation
[α]24/D -111°, 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
C6H5CH(CH3)NHCOCH2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461431 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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