3-Dansylaminophenylboronic acid

CAT: 0926-FD11316-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FD11316-01Size:25 mg

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CAS Number

75806-94-9

MDL Number

MFCD00042703

Smiles

B (C1=CC (=CC=C1) NS (=O) (=O) C2=CC=CC3=C2C=CC=C3N (C) C) (O) O

Molecular Formula

C18H19BN2O4S

Molecular Weight

370.23 g/mol

Controlled

Chemical Information

FluoroBora I

potent serine protease inhibitor; fluorescent boronic acid which reversibly binds to bacterial cell walls; structure given in first source

CAS Number	75806-94-9
PubChem CID	150643
IUPAC Name	[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]boronic acid
Molecular Formula	C18H19BN2O4S
Molecular Weight	370.2
Topological Polar Surface Area	98.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	566

SMILES

B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)(O)O

InChI

InChI=1S/C18H19BN2O4S/c1-21(2)17-10-4-9-16-15(17)8-5-11-18(16)26(24,25)20-14-7-3-6-13(12-14)19(22)23/h3-12,20,22-23H,1-2H3

InChIKey

TYXMKSYBCDTGDU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 75806-94-9

CID: 150643

Formula: C18H19BN2O4S

MW: 370.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	370.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	370.1158584
Monoisotopic Mass	370.1158584
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	566
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
DAA17774-01	3,3-Dimethylpentanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid
FD79195-01	3,3-Difluoropentanedioic Acid
FD33667-01	3,3-Diphenylpropionic acid
IWC69923-01	3,3-Difluoropentanoic acid
KAC89705	3,3-difluorocyclopentanecarboxylic acid
FD33699-01	3,3-Dimethylglutaric acid
ZIB66920-01	3,3-Difluorocyclohexanecarboxylic Acid
ZFA68086-01	3,3-Dicyclopropylpropanoic acid

Catalog	Name
270976-01	3-Dansylaminophenylboronic acid
34825450-1g	3,3',5-Triiodothyroacetic acid, free acid
TN9211-01	3,3-Dimethylbutyric acid
HY-W008097-01	3,3-Dimethylglutaric acid
426860	3,3'-Thiodipropanoic Acid
426758-01	3,3-Difluorocyclobutanecarboxylic acid
273273-01	3,3-Diphenylpropionic Acid
273265-01	3,3'-Dithiodipropionic acid
RM-H010303-01	3,3-Dibromopropenoic Acid
abx185095	3,3-difluorobutanoic acid