Isocarboxazid

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Isocarboxazid are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Isocarboxazid?

The molecule Isocarboxazid presents a molecular formula of C12H13N3O2 and its IUPAC name is N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide.

Isocarboxazid (Marplan) is a monoamine oxidase inhibitor (MAOI) that is used to treat depression. It works by preventing the breakdown of certain chemicals in the brain, which helps to improve mood. Isocarboxazid is usually taken one or two times a day, with or without food..

3D structure

Cartesian coordinates

Geometry of Isocarboxazid in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Isocarboxazid XKFPYPQQHFEXRZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Isocarboxazid

 

Molecule descriptors

 
IUPAC nameN'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
InChI codeInChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
InChI KeyXKFPYPQQHFEXRZ-UHFFFAOYSA-N
SMILESCc1cc(C(=O)NNCc2ccccc2)no1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1-Benzyl-2-(5-methyl-3-isoxazolyl-carbonyl)hydrazine
  • 1-Benzyl-2-(5-methyl-3-isoxazolylcarbonyl)hydrazine
  • 3-(2-BENZYLHYDRAZOCARBOXY)-5-METHYL-ISOXAZOLE
  • 3-Isoxazolecarboxylic acid, 2-(phenylmethyl)hydrazide
  • 3-Isoxazolecarboxylic acid, 2-benzylhydrazide
  • 3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide
  • 3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide
  • 34237V843T
  • 5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide
  • 5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide
  • 5-methyl-N'-(phenylmethyl)isoxazole-3-carbohydrazide
  • 59-63-2
  • 59-63-2 (free base)
  • A914188
  • AB00513923
  • AC-24841
  • BDBM163692
  • BMIH
  • BPBio1_001024
  • BRN 0201295
  • BSPBio_000930
  • Benazide
  • CCG-220795
  • CCRIS 9178
  • CS-0008613
  • D02580
  • DB01247
  • DSSTox_CID_3171
  • DSSTox_GSID_23171
  • DSSTox_RID_76902
  • Enerzer
  • FT-0670438
  • GTPL7204
  • HMS1570O12
  • HMS2097O12
  • HMS2230E11
  • HMS3369G18
  • HMS3714O12
  • HMS3887K05
  • HY-13929
  • ISOCARBOXAZID (200 MG)
  • ISOCARBOXAZID(200MG)
  • Isocarbonazid
  • Isocarbossazide
  • Isocarboxazid
  • Isocarboxazid (ICD)
  • Isocarboxazid (INN)
  • Isocarboxazid 5-methyl-3-isoxazole-carboxylic acid 2-benzylhydrazide, AldrichCPR
  • Isocarboxazida
  • Isocarboxazide
  • Isocarboxazidum
  • Isocarboxyzid
  • MLS002154005
  • MLS003106729
  • Maraplan
  • Marplan
  • Marplon
  • N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3
  • N'-Benzyl-5-methyl-3-isoxazolecarbohydrazide #
  • N'-Benzyl-5-methylisoxazole-3-carbohydrazide
  • N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
  • NCGC00016267-01
  • NCGC00016267-02
  • NCGC00016267-03
  • NCGC00016267-06
  • NSC 169893
  • NSC-169893
  • NSC169893
  • Prestwick0_000795
  • Prestwick1_000795
  • Prestwick2_000795
  • Prestwick3_000795
  • Q409595
  • RO-5-0831
  • Ro 5-0831
  • Ro 5-0831/1
  • SMR001233334
  • SR-01000841192
  • SR-01000841192-2
  • SR-01000841192-3
  • WLN: T5NOJ C1 EVMM1R
  • isocarboxazid

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1587
  • CAS-59-63-2
  • UNII-34237V843T
  • AKOS016003091
  • BRD-K93332168-001-03-2
  • DTXSID4023171
  • CHEMBL1201168
  • CHEBI:93635
  • Tox21_110336
  • EINECS 200-438-4
  • SPBio_002869
  • SCHEMBL49562

Physico-Chemical properties

IUPAC nameN'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
Molecular formulaC12H13N3O2
Molecular weight231.251
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity61.75
LogP2.2
Topological polar surface area67.2

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.