Basic information
- CAS
1078-38-2- Standard SMILES
CC(=O)NNC(=O)c1ccncc1- InChIKey
CVBGNAKQQUWBQV-UHFFFAOYSA-N- Molecular formula
- C8H9N3O2
- Average molar mass
- 179.18 g/mol
- Monoisotopic mass
- 179.06947654
Overview
N'-acetylisoniazid is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It is functionally related to an isoniazide.
Names & identifiers
- Preferred name
- Acetylisoniazid
- IUPAC
- N'-acetylpyridine-4-carbohydrazide
- English name
- (N)1-acetylisoniazid
- Molecular formula
- C8H9N3O2
- Molecular weight
- 179.18
Names & synonyms
AcetylisoniazidAcetyl isoniazid1078-38-2N'-acetylpyridine-4-carbohydrazide(N)1-AcetylisoniazidN-AcetylisonicotinylhydrazideJ42942UVUNN-((pyridin-4-yl)carbonyl)ethanehydrazonic acidN-[(pyridin-4-yl)carbonyl]ethanehydrazonic acidRefChem:914997N-Acetylisoniazid1-Acetyl-2-isonicotinoylhydrazine
Show more names
NSC-36084Isoniazid AcetylAdefovir Impurity 42N-MonoacetylisoniazidAcetylisoniazid (Standard)2-Acetylisonicotinohydrazide
AcetylisoniazideN'-acetylisoniazidN-acetyl-N'-isonicotinoylhydrazineSinapic Acid Acyl-b-D-glucoside4-Pyridinecarboxylicacid, 2-acetylhydrazideIsonicotinic acid N'-acetyl-hydrazideAcetylisoniazide;N-Monoacetylisoniazid; NSC 360842-Acetylhydrazide-4-pyridinecarboxylic Acid
Database identifiers
- CAS
1078-38-2- PubChem CID
- 71602
- DTXSID
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
LogP-0.87
Physicochemical properties
- Melting point
- 158 · 158-159°C
- Boiling point
- 311.69 °C · 311.69°C (rough estimate)
- Density
- 1.2896 · 1.2896 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
- InChIKey
- CVBGNAKQQUWBQV-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(C(NNC(C)=O)=O)=C1
- FDA UNII
- 42942 UVUN · J42942UVUN
Chemistry & industry
Pharmacology
Metabolism/MetabolitesIsoniazid N-acetyl is a known human metabolite of isoniazid.
Tissue LocationsKidney
Applications
UsesA metabolite of Isoniazid (I821450)
Suppliers24 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
重庆科脉材料科技有限公司13370757113 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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