CAS 1199-69-5 | Benzoic acid, 4-(2-aminoethyl)- | CAS Number 1199-69-5

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1199-69-5 | Benzoic acid, 4-(2-aminoethyl)-

CAS No: 1199-69-5 Catalog No: AG000PUN MDL No:MFCD02684184

Product Description

Catalog Number:

AG000PUN

Chemical Name:

Benzoic acid, 4-(2-aminoethyl)-

CAS Number:

1199-69-5

Molecular Formula:

C9H11NO2

Molecular Weight:

165.1891

MDL Number:

MFCD02684184

IUPAC Name:

4-(2-aminoethyl)benzoic acid

InChI:

InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChI Key:

MRBFWTDIRYEDBQ-UHFFFAOYSA-N

SMILES:

NCCc1ccc(cc1)C(=O)O

Properties

Complexity:

151

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

165.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

165.192g/mol

Monoisotopic Mass:

165.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

63.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.9

Literature

Title	Journal
Molecular design of laccase cathode for direct electron transfer in a biofuel cell.	Biosensors & bioelectronics 20110115
Arabidopsis GH3.12 (PBS3) conjugates amino acids to 4-substituted benzoates and is inhibited by salicylate.	The Journal of biological chemistry 20090410
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design.	Journal of medicinal chemistry 19971205