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2114-68-3 molecular structure
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2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

ChemBase ID: 148842
Molecular Formular: C14H13ClN2O4S
Molecular Mass: 340.78202
Monoisotopic Mass: 340.02845559
SMILES and InChIs

SMILES:
c1ccc(cc1)CNc1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl
Canonical SMILES:
OC(=O)c1cc(c(cc1NCc1ccccc1)Cl)S(=O)(=O)N
InChI:
InChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
InChIKey:
QQLNFWFHBAFHPR-UHFFFAOYSA-N

Cite this record

CBID:148842 http://www.chembase.cn/molecule-148842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
IUPAC Traditional name
2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
Synonyms
2-Benzylamino-4-chloro-5-sulfamoylbenzoic acid
N-Benzyl-4-chloro-5-sulfamoylanthranilic acid
2-苄基氨基-4-氯-5-氨磺酰苯甲酸
N-苯甲基-4-氯-5-氨磺酰邻氨基苯甲酸
CAS Number
2114-68-3
MDL Number
MFCD01321358
PubChem SID
162243015
24871655
PubChem CID
688341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
479853 external link Add to cart Please log in.
Data Source Data ID
PubChem 688341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.262486  H Acceptors
H Donor LogD (pH = 5.5) 1.4283636 
LogD (pH = 7.4) -0.30310535  Log P 2.6881554 
Molar Refractivity 85.0833 cm3 Polarizability 32.502907 Å3
Polar Surface Area 109.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245-248 °C(lit.) 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
C6H5CH2NHC6H2(Cl)(SO2NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479853 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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