Home Cart 0 Sign in  
X

[ CAS No. 110-14-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 110-14-5
Chemical Structure| 110-14-5
Chemical Structure| 110-14-5
Structure of 110-14-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 110-14-5 ]

Related Doc. of [ 110-14-5 ]

Alternatived Products of [ 110-14-5 ]

Product Details of [ 110-14-5 ]

CAS No. :110-14-5 MDL No. :MFCD00008042
Formula : C4H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SNCZNSNPXMPCGN-UHFFFAOYSA-N
M.W : 116.12 Pubchem ID :8036
Synonyms :

Calculated chemistry of [ 110-14-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 27.16
TPSA : 86.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : -2.08
Log Po/w (WLOGP) : -1.26
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : -1.1
Consensus Log Po/w : -1.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.95
Solubility : 1030.0 mg/ml ; 8.88 mol/l
Class : Highly soluble
Log S (Ali) : 0.8
Solubility : 728.0 mg/ml ; 6.27 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.18
Solubility : 178.0 mg/ml ; 1.53 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 110-14-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110-14-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 110-14-5 ]
  • Downstream synthetic route of [ 110-14-5 ]

[ 110-14-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-14-5 ]
  • [ 14396-65-7 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: at 7℃;
Stage #2: at 3℃; for 2.83333 h;
2 mol of 1,4-diaminobutanedione, 6 mol of 2-pyrrolidone were added to the reaction vessel, the temperature of the solution was lowered to 7 ° C, and then 3 mol of bismuth subcarbonate was added, and 6 mol of a hydrogen bromide solution having a mass fraction of 20percent was added. , maintain 60min, continueReduce the temperature to 3 ° C, control the stirring speed of 190 rpm, hold for 60 min, let stand for 50 min, precipitate solids, the filtrate is washed with 66percent by mass of methyl butyrate solution, the mass fraction is 83percent of the octyl nitrile solution, in the mass fraction It was recrystallized from a 96percent cyclohexanone solution, crystals were precipitated, and anhydrous potassium carbonate dehydrating agent was dehydrated to obtain 471.2 g of a finished 1,4-dibromo-2,3-butanediol, and the yield was 95percent.
Reference: [1] Patent: CN108238847, 2018, A, . Location in patent: Paragraph 0006; 0009-0014
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 110-14-5 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 541-35-5

[ 541-35-5 ]

Butyramide

Similarity: 1.00

Chemical Structure| 27719-81-9

[ 27719-81-9 ]

4-Oxobutanamide

Similarity: 1.00

Chemical Structure| 629-01-6

[ 629-01-6 ]

Octanamide

Similarity: 0.94

Chemical Structure| 626-97-1

[ 626-97-1 ]

Pentanamide

Similarity: 0.94

Chemical Structure| 629-54-9

[ 629-54-9 ]

Palmitamide

Similarity: 0.94

Amides

Chemical Structure| 541-35-5

[ 541-35-5 ]

Butyramide

Similarity: 1.00

Chemical Structure| 27719-81-9

[ 27719-81-9 ]

4-Oxobutanamide

Similarity: 1.00

Chemical Structure| 629-01-6

[ 629-01-6 ]

Octanamide

Similarity: 0.94

Chemical Structure| 626-97-1

[ 626-97-1 ]

Pentanamide

Similarity: 0.94

Chemical Structure| 629-54-9

[ 629-54-9 ]

Palmitamide

Similarity: 0.94

Amines

Chemical Structure| 541-35-5

[ 541-35-5 ]

Butyramide

Similarity: 1.00

Chemical Structure| 27719-81-9

[ 27719-81-9 ]

4-Oxobutanamide

Similarity: 1.00

Chemical Structure| 629-01-6

[ 629-01-6 ]

Octanamide

Similarity: 0.94

Chemical Structure| 626-97-1

[ 626-97-1 ]

Pentanamide

Similarity: 0.94

Chemical Structure| 629-54-9

[ 629-54-9 ]

Palmitamide

Similarity: 0.94