Home Cart 0 Sign in  

[ CAS No. 1189996-39-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1189996-39-1
Chemical Structure| 1189996-39-1
Structure of 1189996-39-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1189996-39-1 ]

Related Doc. of [ 1189996-39-1 ]

Alternatived Products of [ 1189996-39-1 ]

Product Details of [ 1189996-39-1 ]

CAS No. :1189996-39-1 MDL No. :MFCD08456908
Formula : C10H12ClF2N Boiling Point : -
Linear Structure Formula :- InChI Key :NHKRUVNPOLCZCF-UHFFFAOYSA-N
M.W : 219.66 Pubchem ID :45156261
Synonyms :

Calculated chemistry of [ 1189996-39-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.31
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.129 mg/ml ; 0.000589 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.409 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0286 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1189996-39-1 ]

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
[ 1189996-39-1 ]

Fluorinated Building Blocks

Chemical Structure| 1443624-23-4

[ 1443624-23-4 ]

(S)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-60-4

[ 1218935-60-4 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-59-1

[ 1218935-59-1 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 72216-04-7

[ 72216-04-7 ]

2-(2-Fluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 1185010-62-1

[ 1185010-62-1 ]

2-(2-Fluorophenyl)piperidine hydrochloride

Similarity: 0.94

Aryls

Chemical Structure| 1443624-23-4

[ 1443624-23-4 ]

(S)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-60-4

[ 1218935-60-4 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-59-1

[ 1218935-59-1 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 72216-04-7

[ 72216-04-7 ]

2-(2-Fluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 1185010-62-1

[ 1185010-62-1 ]

2-(2-Fluorophenyl)piperidine hydrochloride

Similarity: 0.94

Related Parent Nucleus of
[ 1189996-39-1 ]

Aliphatic Heterocycles

Chemical Structure| 1443624-23-4

[ 1443624-23-4 ]

(S)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-60-4

[ 1218935-60-4 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-59-1

[ 1218935-59-1 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 72216-04-7

[ 72216-04-7 ]

2-(2-Fluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 1016529-46-6

[ 1016529-46-6 ]

2-(2,6-Difluorophenyl)pyrrolidine

Similarity: 0.93

Pyrrolidines

Chemical Structure| 1443624-23-4

[ 1443624-23-4 ]

(S)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-60-4

[ 1218935-60-4 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1218935-59-1

[ 1218935-59-1 ]

(R)-2-(2,5-Difluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 72216-04-7

[ 72216-04-7 ]

2-(2-Fluorophenyl)pyrrolidine

Similarity: 0.96

Chemical Structure| 1016529-46-6

[ 1016529-46-6 ]

2-(2,6-Difluorophenyl)pyrrolidine

Similarity: 0.93