Np mrd loader

Record Information
Version2.0
Created at2024-09-10 23:05:55 UTC
Updated at2024-09-10 23:05:55 UTC
NP-MRD IDNP0334925
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Coumaroyl-2-hydroxyputrescine
Description Based on a literature review very few articles have been published on 4-Coumaroyl-2-hydroxyputrescine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18N2O3
Average Mass250.2980 Da
Monoisotopic Mass250.13174 Da
IUPAC Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
Traditional Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+
InChI KeyXBVRGBGSLROQIA-ZZXKWVIFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)9.17ChemAxon
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.54 m³·mol⁻¹ChemAxon
Polarizability27.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available