Home Cart 0 Sign in  

[ CAS No. 1279038-50-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1279038-50-4
Chemical Structure| 1279038-50-4
Structure of 1279038-50-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1279038-50-4 ]

Related Doc. of [ 1279038-50-4 ]

Alternatived Products of [ 1279038-50-4 ]

Product Details of [ 1279038-50-4 ]

CAS No. :1279038-50-4 MDL No. :MFCD11101163
Formula : C10H21ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBLODQXSQDSMHU-SCLLHFNJSA-N
M.W : 252.74 Pubchem ID :45072437
Synonyms :

Calculated chemistry of [ 1279038-50-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.43
TPSA : 75.79 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) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : -0.45
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 8.19 mg/ml ; 0.0324 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 4.89 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.24
Solubility : 145.0 mg/ml ; 0.573 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.21

Safety of [ 1279038-50-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1279038-50-4 ]

Amides

Chemical Structure|

[ ]

Similarity: 1.00

Chemical Structure| 1279037-14-7

[ 1279037-14-7 ]

(2S,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279038-32-2

[ 1279038-32-2 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279039-34-7

[ 1279039-34-7 ]

(2R,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1116454-27-3

[ 1116454-27-3 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Similarity: 0.98

Esters

Chemical Structure| 83435-58-9

[ 83435-58-9 ]

Boc-D-Prolinol

Similarity: 0.91

Chemical Structure| 1070295-74-7

[ 1070295-74-7 ]

tert-Butyl ((3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate

Similarity: 0.91

Chemical Structure| 2253105-54-1

[ 2253105-54-1 ]

(2S,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.89

Amines

Chemical Structure|

[ ]

Similarity: 1.00

Chemical Structure| 1279037-14-7

[ 1279037-14-7 ]

(2S,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279038-32-2

[ 1279038-32-2 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279039-34-7

[ 1279039-34-7 ]

(2R,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1116454-27-3

[ 1116454-27-3 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Similarity: 0.98

Related Parent Nucleus of
[ 1279038-50-4 ]

Pyrrolidines

Chemical Structure|

[ ]

Similarity: 1.00

Chemical Structure| 1279037-14-7

[ 1279037-14-7 ]

(2S,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279038-32-2

[ 1279038-32-2 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1279039-34-7

[ 1279039-34-7 ]

(2R,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 1116454-27-3

[ 1116454-27-3 ]

(2S,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Similarity: 0.98