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340168-99-2 molecular structure
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2-{bis[(1S)-1-phenylethyl]carbamoyl}benzoic acid

ChemBase ID: 149517
Molecular Formular: C24H23NO3
Molecular Mass: 373.44432
Monoisotopic Mass: 373.1677936
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)C(=O)c1ccccc1C(=O)O
Canonical SMILES:
C[C@H](N(C(=O)c1ccccc1C(=O)O)[C@H](c1ccccc1)C)c1ccccc1
InChI:
InChI=1S/C24H23NO3/c1-17(19-11-5-3-6-12-19)25(18(2)20-13-7-4-8-14-20)23(26)21-15-9-10-16-22(21)24(27)28/h3-18H,1-2H3,(H,27,28)/t17-,18-/m0/s1
InChIKey:
NCYIVOVUPRJYNJ-ROUUACIJSA-N

Cite this record

CBID:149517 http://www.chembase.cn/molecule-149517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{bis[(1S)-1-phenylethyl]carbamoyl}benzoic acid
IUPAC Traditional name
2-{bis[(1S)-1-phenylethyl]carbamoyl}benzoic acid
Synonyms
N,N-Bis[(S)-(-)-1-phenylethyl]phthalamic acid
N,N-双[(S)-(-)-1-苯基乙基]邻氨甲酰苯甲酸
CAS Number
340168-99-2
MDL Number
MFCD00792502
PubChem SID
24869904
162243682
PubChem CID
16213044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461687 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.652838  H Acceptors
H Donor LogD (pH = 5.5) 3.3665261 
LogD (pH = 7.4) 1.8870426  Log P 5.2109175 
Molar Refractivity 110.2488 cm3 Polarizability 42.039913 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-110 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -153°, c = 1 in chloroform 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
2-[[C6H5CH(CH3)]2NCO]C6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461687 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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