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106132-78-9 molecular structure
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N-hydroxy-2-propylpentanamide

ChemBase ID: 155020
Molecular Formular: C8H17NO2
Molecular Mass: 159.22608
Monoisotopic Mass: 159.12592879
SMILES and InChIs

SMILES:
CCCC(CCC)C(=O)NO
Canonical SMILES:
CCCC(C(=O)NO)CCC
InChI:
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

Cite this record

CBID:155020 http://www.chembase.cn/molecule-155020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-hydroxy-2-propylpentanamide
IUPAC Traditional name
N-hydroxy-2-propylpentanamide
Synonyms
VAHA
Valproyl hydroxamic acid, VPA-HA
VAHA
CAS Number
106132-78-9
MDL Number
MFCD12756348
PubChem SID
162249158
PubChem CID
88129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0011 external link Add to cart Please log in.
Data Source Data ID
PubChem 88129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.872655  H Acceptors
H Donor LogD (pH = 5.5) 1.9881434 
LogD (pH = 7.4) 1.9740101  Log P 1.9883268 
Molar Refractivity 43.8359 cm3 Polarizability 17.301823 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥25 mg/mL expand Show data source
Apperance
powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H17NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0011 external link
Biochem/physiol Actions
VAHA (Valproyl hydroxamic acid) is an HDAC inhibitor with less activity than valproic acid against Class I enzymes but much greater Class II activity

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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