Basic information
- CAS
4171-13-5- Standard SMILES
CCC(C)C(CC)C(N)=O- InChIKey
QRCJOCOSPZMDJY-UHFFFAOYSA-N- Molecular formula
- C8H17NO
- Average molar mass
- 143.23 g/mol
- Monoisotopic mass
- 143.13101417
Overview
Valnoctamide is a fatty amide.
Names & identifiers
- Preferred name
- Valnoctamide
- IUPAC
- 2-ethyl-3-methylpentanamide
- English name
- valnoctamide
- Molecular formula
- C8H17NO
- Molecular weight
- 143.23
Names & synonyms
VALNOCTAMIDE4171-13-5ValmethamideAxiquelMcN-X-181ValnoctamidaNSC-32363Valnoctamidum3O25NRX9YGNSC-340922-ethyl-3-methylpentamideRefChem:901603
Show more names
Nirvani2-Ethyl-3-methylpentan-amidePentanamide, 2-ethyl-3-methyl-
N05CM13224-033-72-Ethyl-3-methylpentanamideNirvanilValmetamideValoctamidum2-Ethyl-3-methylvaleramideEthylmethyl valeramide
Database identifiers
- CAS
4171-13-5- PubChem CID
- 20140
- DTXSID
DTXSID40863333- ChEMBL
CHEMBL1075733- ChEBI
CHEBI:134767- UNII
- 3O25NRX9YG
- EC Number
- 224-033-7
- Nikkaji
- J8.688F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
Physicochemical properties
- Melting point
- 113.5 · 113.5-1140C
- Boiling point
- 261.35 °C · 261.35°C (rough estimate)
- Density
- 0.9636 · 0.9636 (rough estimate)
- refractive index
- 1.4614 · 1.4614 (estimate)
- storage temp.
- Refrigerator
- solubility
- 20 mg/mL, · DMSO: soluble20mg/mL, clear
- form
- powder
- pka
- 16.81 · 16.81±0.50(Predicted)
- color
- white to off-white
- Water Solubility
- 8.7 g/L · 8.70g/L(temperature not stated)
- InChI
- 1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)
- InChIKey
- QRCJOCOSPZMDJY-UHFFFAOYSA-N
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 40 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
- rtecs
- YV5950000
- Toxicity
- LD50 oral in rat: 760mg/kg
- 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
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Applications
DescriptionValnoctamide is an isomer of the valproic acid amide, valpromide. It has been marketed as an anxiolytic and sedative compound and suppresses neuropathic pain. Unlike valpromide, valnoctamide is not metabolized to its acid form, valnoctic acid, in vivo and has no teratogenicity. It abolishes the activity of myo-inositol-1-phosphate synthase in human brain crude homogenates (Ki = 0.18 mM). Valnoctamide suppresses electrographic seizures in animal models of status epilepticus, suggesting potential applications in managing epilepsy.
UsesIsomer of Valpromide. Anxiolytic.
Upstream & downstream products
Upstream raw materials
Suppliers19 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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