Home Cart 0 Sign in  
X

[ CAS No. 454703-20-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 454703-20-9
Chemical Structure| 454703-20-9
Chemical Structure| 454703-20-9
Structure of 454703-20-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 454703-20-9 ]

Related Doc. of [ 454703-20-9 ]

Alternatived Products of [ 454703-20-9 ]

Product Details of [ 454703-20-9 ]

CAS No. :454703-20-9 MDL No. :MFCD08061962
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CHRBSEYIEDTNSC-UHFFFAOYSA-N
M.W : 186.25 Pubchem ID :23153172
Synonyms :

Calculated chemistry of [ 454703-20-9 ]

Physicochemical Properties

Num. heavy atoms : 13
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 : 54.59
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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 16.3 mg/ml ; 0.0874 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 20.2 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 13.0 mg/ml ; 0.0698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 454703-20-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2810
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 454703-20-9 ]

* 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 [ 454703-20-9 ]
  • Downstream synthetic route of [ 454703-20-9 ]

[ 454703-20-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74-89-5 ]
  • [ 254454-54-1 ]
  • [ 454703-20-9 ]
Reference: [1] Patent: WO2004/96810, 2004, A1, . Location in patent: Page 172
Same Skeleton Products
Historical Records

Similar Product of
[ 454703-20-9 ]

Chemical Structure| 1159824-44-8

A570997[ 1159824-44-8 ]

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

Reason: Free-salt

Related Functional Groups of
[ 454703-20-9 ]

Amides

Chemical Structure| 193269-78-2

[ 193269-78-2 ]

tert-Butyl 3-aminoazetidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1342433-96-8

[ 1342433-96-8 ]

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

Similarity: 0.96

Chemical Structure| 943060-59-1

[ 943060-59-1 ]

tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.94

Chemical Structure| 1035226-84-6

[ 1035226-84-6 ]

(S)-tert-Butyl 2-methyl-1,4-diazepane-1-carboxylate

Similarity: 0.93

Amines

Chemical Structure| 193269-78-2

[ 193269-78-2 ]

tert-Butyl 3-aminoazetidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1342433-96-8

[ 1342433-96-8 ]

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

Similarity: 0.96

Chemical Structure| 943060-59-1

[ 943060-59-1 ]

tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride

Similarity: 0.96

Chemical Structure| 939760-37-9

[ 939760-37-9 ]

tert-Butyl 2-(aminomethyl)azetidine-1-carboxylate

Similarity: 0.92

Chemical Structure| 1017606-58-4

[ 1017606-58-4 ]

(S)-tert-Butyl 4-(2-aminopropyl)piperazine-1-carboxylate

Similarity: 0.91

Related Parent Nucleus of
[ 454703-20-9 ]

Aliphatic Heterocycles

Chemical Structure| 193269-78-2

[ 193269-78-2 ]

tert-Butyl 3-aminoazetidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1342433-96-8

[ 1342433-96-8 ]

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

Similarity: 0.96

Chemical Structure| 943060-59-1

[ 943060-59-1 ]

tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.94

Chemical Structure| 1035226-84-6

[ 1035226-84-6 ]

(S)-tert-Butyl 2-methyl-1,4-diazepane-1-carboxylate

Similarity: 0.93

Azetidines

Chemical Structure| 193269-78-2

[ 193269-78-2 ]

tert-Butyl 3-aminoazetidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1342433-96-8

[ 1342433-96-8 ]

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

Similarity: 0.96

Chemical Structure| 943060-59-1

[ 943060-59-1 ]

tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.94

Chemical Structure| 939760-37-9

[ 939760-37-9 ]

tert-Butyl 2-(aminomethyl)azetidine-1-carboxylate

Similarity: 0.92