Home Cart 0 Sign in  
X

[ CAS No. 867065-85-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 867065-85-8
Chemical Structure| 867065-85-8
Chemical Structure| 867065-85-8
Structure of 867065-85-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 867065-85-8 ]

Related Doc. of [ 867065-85-8 ]

Alternatived Products of [ 867065-85-8 ]

Product Details of [ 867065-85-8 ]

CAS No. :867065-85-8 MDL No. :MFCD08234522
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DSAFUUFVQNUZMS-UHFFFAOYSA-N
M.W :186.25 Pubchem ID :53401365
Synonyms :

Calculated chemistry of [ 867065-85-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.5
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.37
Solubility : 7.94 mg/ml ; 0.0427 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.97 mg/ml ; 0.0428 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 9.82 mg/ml ; 0.0527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 867065-85-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 867065-85-8 ]

Amides

Chemical Structure| 1188263-67-3

[ 1188263-67-3 ]

tert-Butyl (3-aminopropyl)(methyl)carbamate hydrochloride

Similarity: 0.82

Chemical Structure| 325775-44-8

[ 325775-44-8 ]

tert-Butyl 3-(aminomethyl)azetidine-1-carboxylate

Similarity: 0.80

Chemical Structure| 147621-21-4

[ 147621-21-4 ]

tert-Butyl azetidine-1-carboxylate

Similarity: 0.80

Chemical Structure| 112275-50-0

[ 112275-50-0 ]

tert-Butyl 1,4-diazepane-1-carboxylate

Similarity: 0.78

Chemical Structure| 1173206-71-7

[ 1173206-71-7 ]

tert-Butyl 3-(aminomethyl)azetidine-1-carboxylate hydrochloride

Similarity: 0.78

Related Parent Nucleus of
[ 867065-85-8 ]

Pyrimidines

Chemical Structure| 917081-58-4

[ 917081-58-4 ]

Di-tert-butyl 5-methyl-2,4-dioxopyrimidine-1,3(2H,4H)-dicarboxylate

Similarity: 0.61