Metabolite 4-guanidinobenzoic Acid

Name

4-guanidinobenzoic Acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 179.176
Monoisotopic: 179.069476547

Chemical Formula

C₈H₉N₃O₂

InChI Key

SXTSBZBQQRIYCU-UHFFFAOYSA-N

InChI

InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

IUPAC Name

4-carbamimidamidobenzoic acid

SMILES

NC(=N)NC1=CC=C(C=C1)C(O)=O

Reactions

Camostat

4-(4-guanidinobenzoyloxy)phenylacetic Acid
- 4-(4-guanidinobenzoyloxy)phenylacetic Acid
  
  4-guanidinobenzoic Acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01rl-4900000000-f9f5981405d532cb626a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-1402fd05a43aa176614a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-4900000000-634d2a9f4206280cf207
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-1074b3c45f3a2133514f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-2f36d726a7dedd48f24b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-6921fd1d1b7aeac2ff55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-3e884cccd8930aa21781
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-1402fd05a43aa176614a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-4900000000-634d2a9f4206280cf207
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-2f36d726a7dedd48f24b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-1074b3c45f3a2133514f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-6921fd1d1b7aeac2ff55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-3e884cccd8930aa21781
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	137.83809	predicted	DeepCCS 1.0 (2019)
[M-H]-	137.83809	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.66542	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.66542	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.94827	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.94827	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 140479
BindingDB: 50014341
ChEBI: 125204
ChEMBL: CHEMBL20767
ZINC: ZINC000000155851
PDBe Ligand: GBS

Predicted Properties

Property	Value	Source
Water Solubility	0.92 mg/mL	ALOGPS
logP	-0.34	ALOGPS
logP	-1	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.02	Chemaxon
pKa (Strongest Basic)	10.26	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	99.2 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	59.45 m³·mol^-1	Chemaxon
Polarizability	17.62 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4-guanidinobenzoic Acid

Structure for 4-guanidinobenzoic Acid

Collision Cross Sections (CCS)