ChemFOnt: Showing chemical card for 3-Methylhistamine (CFc000001235)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:45:49 UTC

Chemfont ID

CFc000001235

Molecule Identification

Common Name

3-Methylhistamine

Definition

N tau-methylhistamine is one of the histamine metabolites. N tau-methylhistamine in plasma and urine is a good parameter for histamine release, and the determination of this histamine metabolite is generally less hampered by possible artifacts (due to basophil disrupture, a very short half-life time or bacterial production) than determinations of histamine itself (PMID 2409780 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-Histamine deriv. 1	HMDB
N(T)-Methylhistamine	HMDB
N(Tau)-methylhistamine	HMDB
N-Tau-methylhistamine	HMDB, MeSH
Tau-methylhistamine	HMDB, MeSH
3-Methylhistamine dihydrochloride	MeSH, HMDB
3-Methylhistamine	MeSH

Chemical Formula

C₆H₁₁N₃

Average Molecular Weight

125.1716

Monoisotopic Molecular Weight

125.095297367

IUPAC Name

2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine

Traditional Name

3-methylhistamine

CAS Registry Number

644-42-8

SMILES

CN1C=NC=C1CCN

InChI Identifier

InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3

InChI Key

CPAGZVLINCPJEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

2-arylethylamines

Alternative Parents

Substituents

2-arylethylamine
Aralkylamine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001861)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Cellular substructure

Cytoplasm (HMDB: HMDB0001861)

Source

Endogenous

Endogenous (HMDB: HMDB0001861)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.85 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.82	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.13 m³·mol⁻¹	ChemAxon
Polarizability	13.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon