Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02202"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1,3-Butanediol"
|
| rdf:type | |
| ns1:description |
"
107-88-0
experimental
Akinobu Matsuyama, Yoshinori Kobayashi, "Process for producing optically active 1,3-butanediol." U.S. Patent US5336619, issued January, 1989.
This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
Secondary Alcohols
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Secondary Alcohols
Primary Alcohols
Polyamines
primary alcohol
polyamine
logP
-0.59
ALOGPS
logS
0.92
ALOGPS
Water Solubility
7.42e+02 g/l
ALOGPS
logP
-0.73
ChemAxon
IUPAC Name
(3S)-butane-1,3-diol
ChemAxon
Traditional IUPAC Name
1,3-butanediol
ChemAxon
Molecular Weight
90.121
ChemAxon
Monoisotopic Weight
90.068079564
ChemAxon
SMILES
C[C@H](O)CCO
ChemAxon
Molecular Formula
C4H10O2
ChemAxon
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
ChemAxon
InChIKey
InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
23.84
ChemAxon
Polarizability
9.97
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
15.41
ChemAxon
pKa (strongest basic)
-2.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
1E+006 mg/L (at 25 °C)
RIDDICK,JA ET AL. (1986)
Melting Point
<-50 °C
PhysProp
Boiling Point
207.5 °C
PhysProp
pKa
15.1 (at 25 °C)
RIDDICK,JA ET AL (1986)
PubChem Compound
446973
PubChem Substance
46505398
ChemSpider
13837670
PDB
BU2
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object