Home Cart 0 Sign in  

[ CAS No. 1914155-12-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1914155-12-6
Chemical Structure| 1914155-12-6
Structure of 1914155-12-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1914155-12-6 ]

Related Doc. of [ 1914155-12-6 ]

Alternatived Products of [ 1914155-12-6 ]

Product Details of [ 1914155-12-6 ]

CAS No. :1914155-12-6 MDL No. :MFCD29918420
Formula : C9H19ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NLKDWOLDLXTIOX-FXRZFVDSSA-N
M.W : 222.71 Pubchem ID :118988951
Synonyms :

Calculated chemistry of [ 1914155-12-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.09
TPSA : 64.35 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 6.76 mg/ml ; 0.0304 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 2.01 mg/ml ; 0.00904 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.37
Solubility : 9.44 mg/ml ; 0.0424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 1914155-12-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-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
[ 1914155-12-6 ]

Alkenes

Chemical Structure| 1807939-98-5

[ 1807939-98-5 ]

tert-Butyl (4-aminobut-2-en-1-yl)carbamate

Similarity: 0.98

Chemical Structure| 78888-18-3

[ 78888-18-3 ]

tert-Butyl allylcarbamate

Similarity: 0.93

Chemical Structure| 156731-40-7

[ 156731-40-7 ]

1-(Boc-amino)-3-butene

Similarity: 0.83

Chemical Structure| 89985-86-4

[ 89985-86-4 ]

(R)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate

Similarity: 0.82

Chemical Structure| 91103-37-6

[ 91103-37-6 ]

(S)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate

Similarity: 0.82

Aliphatic Chain Hydrocarbons

Chemical Structure| 1807939-98-5

[ 1807939-98-5 ]

tert-Butyl (4-aminobut-2-en-1-yl)carbamate

Similarity: 0.98

Chemical Structure| 78888-18-3

[ 78888-18-3 ]

tert-Butyl allylcarbamate

Similarity: 0.93

Chemical Structure| 156731-40-7

[ 156731-40-7 ]

1-(Boc-amino)-3-butene

Similarity: 0.83

Chemical Structure| 38267-76-4

[ 38267-76-4 ]

tert-Butyl ethylcarbamate

Similarity: 0.83

Chemical Structure| 91103-37-6

[ 91103-37-6 ]

(S)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate

Similarity: 0.82

Amides

Chemical Structure| 1807939-98-5

[ 1807939-98-5 ]

tert-Butyl (4-aminobut-2-en-1-yl)carbamate

Similarity: 0.98

Chemical Structure| 78888-18-3

[ 78888-18-3 ]

tert-Butyl allylcarbamate

Similarity: 0.93

Chemical Structure| 73286-70-1

[ 73286-70-1 ]

tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate

Similarity: 0.85

Chemical Structure| 156731-40-7

[ 156731-40-7 ]

1-(Boc-amino)-3-butene

Similarity: 0.83

Chemical Structure| 38267-76-4

[ 38267-76-4 ]

tert-Butyl ethylcarbamate

Similarity: 0.83

Amines

Chemical Structure| 1807939-98-5

[ 1807939-98-5 ]

tert-Butyl (4-aminobut-2-en-1-yl)carbamate

Similarity: 0.98

Chemical Structure| 78888-18-3

[ 78888-18-3 ]

tert-Butyl allylcarbamate

Similarity: 0.93

Chemical Structure| 156731-40-7

[ 156731-40-7 ]

1-(Boc-amino)-3-butene

Similarity: 0.83

Chemical Structure| 38267-76-4

[ 38267-76-4 ]

tert-Butyl ethylcarbamate

Similarity: 0.83

Chemical Structure| 91103-37-6

[ 91103-37-6 ]

(S)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate

Similarity: 0.82