Np mrd loader

Record Information
Version2.0
Created at2020-11-23 19:40:10 UTC
Updated at2021-08-19 23:59:21 UTC
NP-MRD IDNP0002777
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Naphthaldehyde
Provided ByBMRBBMRB logo
Description1-Naphthaldehyde, also known as alpha-naphthal or 1-formylnaphthalene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1-Naphthaldehyde exists in all living organisms, ranging from bacteria to humans. 1-Naphthaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 1-Naphthaldehyde is found in Apis cerana and Mus musculus. 1-Naphthaldehyde was first documented in 2014 (PMID: 24377839). Based on a literature review a significant number of articles have been published on 1-Naphthaldehyde (PMID: 33950052) (PMID: 33939104) (PMID: 33860872) (PMID: 33729775) (PMID: 33385450) (PMID: 33301918).
Structure
Thumb
Synonyms
ValueSource
1-FormylnaphthaleneChEBI
1-NaphthalenecarboxaldehydeChEBI
alpha-NaphthalChEBI
Alphaalpha-naphthaldehydeChEBI
a-NaphthalGenerator
Α-naphthalGenerator
Chemical FormulaC11H8O
Average Mass156.1806 Da
Monoisotopic Mass156.05751 Da
IUPAC Namenaphthalene-1-carbaldehyde
Traditional Name1-naphthaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
InChI KeySQAINHDHICKHLX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point33.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point292.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility244.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.96ALOGPS
logP2.68ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.09 m³·mol⁻¹ChemAxon
Polarizability16.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0060325
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030250
KNApSAcK IDNot Available
Chemspider ID5960
KEGG Compound IDC14090
BioCyc IDCPD-7614
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6195
PDB IDNot Available
ChEBI ID52367
Good Scents IDrw1155531
References
General References
  1. Knight BJ, Stache EE, Ferreira EM: Complementary stereochemical outcomes in proline-based self-regenerations of stereocenters. Org Lett. 2014 Jan 17;16(2):432-5. doi: 10.1021/ol403320d. Epub 2013 Dec 30. [PubMed:24377839 ]
  2. Roy P: Recent advances in the development of fluorescent chemosensors for Al(3). Dalton Trans. 2021 Jun 1;50(21):7156-7165. doi: 10.1039/d1dt00901j. [PubMed:33950052 ]
  3. Kuzhandaivel H, Basha SB, Charles ID, Raju N, Singaravelu U, Sivalingam Nallathambi K: Performance of 2-Hydroxy-1-Naphthaldehyde-2-Amino Thiazole as a Highly Selective Turn-on Fluorescent Chemosensor for Al(III) Ions Detection and Biological Applications. J Fluoresc. 2021 Jul;31(4):1041-1053. doi: 10.1007/s10895-021-02722-3. Epub 2021 May 3. [PubMed:33939104 ]
  4. Mu X, Shi L, Yan L, Tang N: A 2-Hydroxy-1-naphthaldehyde Schiff Base for Turn-on Fluorescence Detection of Zn(2+) Based on PET Mechanism. J Fluoresc. 2021 Jul;31(4):971-979. doi: 10.1007/s10895-021-02732-1. Epub 2021 Apr 16. [PubMed:33860872 ]
  5. Yu S, Wang HL, Chen Z, Zou HH, Hu H, Zhu ZH, Liu D, Liang Y, Liang FP: Two Decanuclear Dy(III)xCo(II)10-x (x = 2, 4) Nanoclusters: Structure, Assembly Mechanism, and Magnetic Properties. Inorg Chem. 2021 Apr 5;60(7):4904-4914. doi: 10.1021/acs.inorgchem.0c03814. Epub 2021 Mar 17. [PubMed:33729775 ]
  6. Khalil TE, Elhusseiny AF, Ibrahim NM, El-Dissouky A: Unexpected effect of magnetic nanoparticles on the performance of aqueous removal of toxic Cr(VI) using modified biopolymer chitosan. Int J Biol Macromol. 2021 Feb 15;170:768-779. doi: 10.1016/j.ijbiomac.2020.12.188. Epub 2020 Dec 29. [PubMed:33385450 ]
  7. Apaza Ticona L, Rumbero Sanchez A, Sanchez Sanchez-Corral J, Iglesias Moreno P, Ortega Domenech M: Anti-inflammatory, pro-proliferative and antimicrobial potential of the compounds isolated from Daemonorops draco (Willd.) Blume. J Ethnopharmacol. 2021 Mar 25;268:113668. doi: 10.1016/j.jep.2020.113668. Epub 2020 Dec 8. [PubMed:33301918 ]