Home Cart 0 Sign in  
X

[ CAS No. 2007919-81-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2007919-81-3
Chemical Structure| 2007919-81-3
Chemical Structure| 2007919-81-3
Structure of 2007919-81-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2007919-81-3 ]

Related Doc. of [ 2007919-81-3 ]

Alternatived Products of [ 2007919-81-3 ]

Product Details of [ 2007919-81-3 ]

CAS No. :2007919-81-3 MDL No. :MFCD29918574
Formula : C9H16BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AFCHOIOACNROFT-UHFFFAOYSA-N
M.W :266.13 Pubchem ID :122362330
Synonyms :

Calculated chemistry of [ 2007919-81-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.86
TPSA : 49.77 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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 4.61 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 8.84 mg/ml ; 0.0332 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 6.4 mg/ml ; 0.024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.51

Safety of [ 2007919-81-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 2007919-81-3 ]

Azetidines

Chemical Structure| 1064194-10-0

[ 1064194-10-0 ]

tert-Butyl 3-bromoazetidine-1-carboxylate

Similarity: 0.89

Chemical Structure| 1363382-91-5

[ 1363382-91-5 ]

tert-Butyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 142253-56-3

[ 142253-56-3 ]

1-Boc-Azetidine-3-yl-methanol

Similarity: 0.81

Chemical Structure| 1064194-10-0

[ 1064194-10-0 ]

tert-Butyl 3-bromoazetidine-1-carboxylate

Similarity: 0.89

Chemical Structure| 142253-56-3

[ 142253-56-3 ]

1-Boc-Azetidine-3-yl-methanol

Similarity: 0.81