ContaminantDB: (2-methoxy-5-phenylphenyl)hydrazine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:03:26 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042653

Identification

Common Name

(2-methoxy-5-phenylphenyl)hydrazine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄N₂O

Average Molecular Mass

214.268 g/mol

Monoisotopic Mass

214.111 g/mol

CAS Registry Number

149878-66-0

IUPAC Name

{4-methoxy-[1,1'-biphenyl]-3-yl}hydrazine

Traditional Name

{4-methoxy-[1,1'-biphenyl]-3-yl}hydrazine

SMILES

COC1=C(NN)C=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H14N2O/c1-16-13-8-7-11(9-12(13)15-14)10-5-3-2-4-6-10/h2-9,15H,14H2,1H3

InChI Key

RBLBZXMXQHOMHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Phenylhydrazine
Alkyl aryl ether
Ether
Organooxygen compound
Organonitrogen compound
Hydrazine derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.85	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.97	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	47.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.36 m³·mol⁻¹	ChemAxon
Polarizability	23.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-76e5cbba7433b94ae685	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00o0-0920000000-10a76d1f5b507fa053ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-1900000000-2219d500b1bc6d778cb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-c93b7c2a488bfdd30a57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1490000000-67ce941c1f4d349a5618	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-3900000000-63f4d4fdeb9ba408bdb6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11368725

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(2-methoxy-5-phenylphenyl)hydrazine (CHEM042653)

Structure for CHEM042653: (2-methoxy-5-phenylphenyl)hydrazine