chempirical

Carisoprodol

C12H24N2O4CAS 78-44-4260.33 g/mol

Open in Covalent MOL file
ONH2OOONH

Properties

Molecular formula
C12H24N2O4
Molar mass
260.33 g/mol
Exact mass
260.1736 Da
Melting point
92–93 °C
Boiling point
160–170 °C (at 2 Torr)
Water solubility
< 1 g/L (19.5 °C)
logP
2.64Crippen estimate
Polar surface area
95.1 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
78-44-4
SMILES
CCCC(C)(COC(=N)O)COC(O)=NC(C)C
InChIKey
OFZCIYFFPZCNJE-UHFFFAOYSA-N
InChI
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

Weigh it out

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Names and synonyms

37 names · show all
  • Carbamic acid, N-(1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester
  • Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)
  • Carbamic acid, (1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester
  • Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester, carbamate
  • Apesan
  • Carisoprodatum
  • Isomeprobamate
  • Isopropyl meprobamate
  • N-Isopropyl-2-methyl-2-propyl-1,3-propanediol dicarbamate
  • 2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate
  • Rela (carbamic acid)
  • Soma
  • Somadril
  • Isoprothane
  • Carisoma
  • Isobamate
  • Carisoprodate
  • Caprodat
  • Domarax
  • Flexal
  • Flexartal
  • Miolisodal
  • Mioril
  • Sanoma
  • Somalgit
  • Relasom
  • Isoprotane
  • Isoprotan
  • Izoprotan
  • Skutamil
  • Atonalyt
  • Stialgin
  • Calenfa
  • Carisol
  • Arusal
  • NIH 10966
  • NSC 172124

Work with Carisoprodol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Meprobamate57-53-469 % similar Butyl carbamate592-35-836 % similar Ethyl carbamate51-79-633 % similar (R)-4-Isopropyl-2-oxazolidinone95530-58-832 % similar 2-Methyl-2-propyl-1,3-propanediol78-26-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook