1,2-Propanediol

Status : experimental

Description

A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations. [PubChem]

Chemical Classification

This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

1,2-diols

Organic compounds

Organooxygen compounds

Alcohols and polyols

Polyols

Calculated Property

kind Value Source
logP -1.1 ALOGPS
logS 1.1 ALOGPS
Water Solubility 9.52e+02 g/l ALOGPS
logP -0.79 ChemAxon
IUPAC Name propane-1,2-diol ChemAxon
Traditional IUPAC Name 1,2-propanediol ChemAxon
Molecular Weight 76.0944 ChemAxon
Monoisotopic Weight 76.0524295 ChemAxon
SMILES CC(O)CO ChemAxon
Molecular Formula C3H8O2 ChemAxon
InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 ChemAxon
InChIKey InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 18.97 ChemAxon
Polarizability 8.01 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 14.47 ChemAxon
pKa (strongest basic) -2.9 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Coagulation factor XIII A chain : in Human
  • Haloalkane dehalogenase : in Pseudomonas paucimobilis
  • Clavaminate synthase 1 : in Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
  • Lactaldehyde reductase : in Escherichia coli (strain K12)
  • B12-independent glycerol dehydratase : in Clostridium butyricum