Valproic acid hydroxamate
Basic information
- CAS
106132-78-9- Standard SMILES
CCCC(CCC)C(=O)NO- InChIKey
ROJGIRXXBBBMPL-UHFFFAOYSA-N- Molecular formula
- C8H17NO2
- Average molar mass
- 159.23 g/mol
- Monoisotopic mass
- 159.12592878
Overview
N-hydroxy-2-propylpentanamide is a hydroxamic acid.
Names & identifiers
- Preferred name
- Valproic acid hydroxamate
- IUPAC
- N-hydroxy-2-propylpentanamide
- English name
- valproic acid hydroxamate
- Molecular formula
- C8H17NO2
- Molecular weight
- 159.23
Names & synonyms
Valproic acid hydroxamate106132-78-9DTXSID50147530RefChem:901605DTXCID0070021N-Hydroxy-2-propylpentanamideVAHAValpropylhydroxamic AcidCHEMBL186311orb2945237SCHEMBL15310210CHEBI:125679
Show more names
VAHA >=98% (HPLC)Valproyl hydroxamic acid, VPA-HA
Pentanamide, N-hydroxy-2-propyl-VAHA, >=98% (HPLC)2-Propyl-pentanoic acid hydroxyamideBDBM50336884AKOS017536923BCB03_000831HY-133160T204852
Database identifiers
- CAS
106132-78-9- PubChem CID
- 88129
- DTXSID
DTXSID50147530- ChEMBL
CHEMBL186311- ChEBI
CHEBI:125679- EC Number
- 695-598-9
- Nikkaji
- J819.584F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 109
Physicochemical properties
- Melting point
- 123 °C · 123 °C
- Density
- 0.968 · 0.968±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 25 mg/mL · DMSO: ≥25mg/mL
- form
- powder
- pka
- 9.73 · 9.73±0.40(Predicted)
- InChI
- 1S/C8H17NO2/c1-3-5-7(6-4-2)8(10)9-11/h7,11H,3-6H2,1-2H3,(H,9,10)
- InChIKey
- ROJGIRXXBBBMPL-UHFFFAOYSA-N
- SMILES
- CCCC(CCC)C(=O)NO
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesVAHA may be used in cell signaling studies.
Additional notes
DefinitionChEBI: N-hydroxy-2-propylpentanamide is a hydroxamic acid.
Suppliers
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Related reactions
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Compound notes
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