Flamprop-M-isopropyl (CHEM043917)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:26:18 UTC
Update Date2016-11-09 01:23:01 UTC
Accession NumberCHEM043917
Identification
Common NameFlamprop-M-isopropyl
ClassSmall Molecule
DescriptionA commando is a soldier or operative of an elite light infantry or special operations force often specializing in amphibious landings, parachuting or abseiling. Originally "a commando" was a type of combat unit, as opposed to an individual in that unit. In other languages, commando and kommando denote a "command", including the sense of a military or an elite special operations unit. In the militaries and governments of most countries, commandos are distinctive in that they specialize in assault on unconventional high-value targets. However, the term commando is sometimes used in relation to units carrying out the latter tasks (including some civilian police units). Commandos differ from other types of special forces in that they primarily operate in overt combat, front-line reconnaissance, and raiding, rather than long range reconnaissance and unconventional warfare. In English, occasionally, to distinguish between an individual commando and a commando unit, the unit is capitalized.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Propan-2-yl (2R)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoic acidGenerator
Chemical FormulaC19H19ClFNO3
Average Molecular Mass363.810 g/mol
Monoisotopic Mass363.104 g/mol
CAS Registry Number63782-90-1
IUPAC Namepropan-2-yl (2R)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
Traditional Nameisopropyl (2R)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
SMILES[H][C@](C)(N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1)C(=O)OC(C)C
InChI IdentifierInChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m1/s1
InChI KeyIKVXBIIHQGXQRQ-CYBMUJFWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Alpha-amino acid ester
  • Hippuric acid or derivatives
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Chlorobenzene
  • Fluorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP3.88ALOGPS
logP4.64ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.24 m³·mol⁻¹ChemAxon
Polarizability35.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0119000000-b9a07ed8992e3d9cbb7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vi-7978000000-256930a81628074eb19dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7910000000-74f2c078b95c5037fe87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-5009000000-c85c78e0ae696efbb3a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9043000000-9513eb122462a7f91a1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-804e31fb1fc0438f4f58Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCommando
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID94583
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available