3-Indoleacetic acid hydrazide
Basic information
- CAS
5448-47-5- Standard SMILES
NNC(=O)Cc1c[nH]c2ccccc12- InChIKey
GYHLCXMCGCVVCG-UHFFFAOYSA-N- Molecular formula
- C10H11N3O
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.09021198
Names & identifiers
- Preferred name
- 3-Indoleacetic acid hydrazide
- IUPAC
- 2-(1H-indol-3-yl)acetohydrazide
- English name
- Indole-3-acetic acid hydrazide
- Molecular formula
- C10H11N3O
- Molecular weight
- 189.21
Names & synonyms
5448-47-51H-Indole-3-acetic acid, hydrazide3-Indoleacetic acid hydrazide1-(3-Indolylacetyl)hydrazine3-Indolylacetic acid hydrazideHydrazine, 1-(3-indolylacetyl)-INDOLE-3-ACETIC ACID, HYDRAZIDEEINECS 226-672-7NSC 17812NSC 63799BRN 0170455DTXSID00202885
Show more names
TIMTEC-BB SBB003669INDOLE 3-ACETHYDRAZIDE1H-Indole-3-acetohydrazide2-(3-Indolyl)acetohydrazide1-(3-indolylacetyl)-hydrazin
5-22-03-00075 (Beilstein Handbook Reference)RefChem:502617DTXCID30125376226-672-71H-Indole-3-acetic acid, hydrazide (9CI)2-(1H-Indol-3-yl)acetohydrazideIndole-3-acetic acid hydrazideIndole-3-acetic hydrazide
Database identifiers
- CAS
5448-47-5- PubChem CID
- 21589
- DTXSID
DTXSID00202885- ChEMBL
CHEMBL4534416- EC Number
- 226-672-7
- Nikkaji
- J41.022E
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 70.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Melting point
- 142 · 142-145 °C (lit.)
- Boiling point
- 324.47 °C · 324.47°C (rough estimate)
- Density
- 1.1654 · 1.1654 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 13.23 · 13.23±0.18(Predicted)
- form
- powder
- color
- Pale Cream
- InChI
- 1S/C10H11N3O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5,11H2,(H,13,14)
- InChIKey
- GYHLCXMCGCVVCG-UHFFFAOYSA-N
- SMILES
- NNC(=O)Cc1c[nH]c2ccccc12
- CAS DataBase Reference
- 5448 · 5448-47-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- NL3600000
- hs_code
- 2933998090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 24/25-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for preparation of:• ;Antifungal agents1• ;Anticonvulsant agents2• ;Alpha-4 (α4) integrin antagonists3• ;A fluorescent analogue of UDP-N-acetylglucosamine4• ;Antioxidant agents with myocardial protection properties5• ;Antagonist agents of neuropeptide Y receptors6• ;Antibacterial agents7• ;Potential monoamine oxidase inhibitors8
UsesReactant for preparation of:Antifungal agentsAnticonvulsant agentsAlpha-4 (α4) integrin antagonistsA fluorescent analogue of UDP-N-acetylglucosamineAntioxidant agents with myocardial protection propertiesAntagonist agents of neuropeptide Y receptorsAntibacterial agentsPotential monoamine oxidase inhibitors
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Related reactions
3 records
Compound notes
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