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21752-36-3 molecular structure
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2-{[(1S)-1-phenylethyl]carbamoyl}benzoic acid

ChemBase ID: 150813
Molecular Formular: C16H15NO3
Molecular Mass: 269.2952
Monoisotopic Mass: 269.10519335
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)NC(=O)c1ccccc1C(=O)O
Canonical SMILES:
C[C@@H](c1ccccc1)NC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKey:
VCFKXWGKKDZMPO-NSHDSACASA-N

Cite this record

CBID:150813 http://www.chembase.cn/molecule-150813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1S)-1-phenylethyl]carbamoyl}benzoic acid
IUPAC Traditional name
2-{[(1S)-1-phenylethyl]carbamoyl}benzoic acid
Synonyms
(S)-(-)-N-(α-Methylbenzyl)phthalamic acid
(S)-(-)-N-(α-Methylbenzyl)phthalic acid monoamide
(S)-(-)-N-(1-Phenylethyl)phthalamic acid
(S)-(-)-N-(1-Phenylethyl)phthalamic acid
(S)-(-)-N-(alpha-Methylbenzyl)phthalamic acid
(S)-(-)-2-(1-Phenylethylcarbamoyl)benzoic acid
(S)-(-)-N-(α-甲基苄基)邻氨甲酰苯甲酸
(S)-(-)-N-(α-甲基苄基)酞氨酸
(S)-(-)-N-(1-苯乙基)邻羧基苯甲酰胺
CAS Number
21752-36-3
EC Number
244-571-6
MDL Number
MFCD00013979
Beilstein Number
3210897
PubChem SID
24869858
162244973
PubChem CID
89037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6622114  H Acceptors
H Donor LogD (pH = 5.5) 1.010874 
LogD (pH = 7.4) -0.4741156  Log P 2.8461933 
Molar Refractivity 76.3207 cm3 Polarizability 28.760199 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
130-135 °C(lit.) expand Show data source
130-135°C expand Show data source
Optical Rotation
[α]24/D -46°, c = 2 in ethanol expand Show data source
-46 (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
26-37-60 expand Show data source
TSCA Listed
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
97% expand Show data source
Linear Formula
2-[C6H5CH(CH3)NHCO]C6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461466 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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