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Chemistry
Heterocyclic Building Blocks
Benzimidazoles
6-Bromo-2-chloro-1-cyclopropyl-1H-benzo[d]imidazole
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Benzimidazoles
Bromides Chlorides

[ CAS No. 1416714-37-8 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1416714-37-8
Chemical Structure| 1416714-37-8
Chemical Structure| 1416714-37-8
Structure of 1416714-37-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1416714-37-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1416714-37-8 ]

SDS Specification
Alternatived Products of [ 1416714-37-8 ]

Product Details of [ 1416714-37-8 ]

CAS No. :1416714-37-8 MDL No. :MFCD22689788
Formula : C10H8BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XCLIAYPQTNUMFX-UHFFFAOYSA-N
M.W :271.54 Pubchem ID :83844990
Synonyms :

Calculated chemistry of [ 1416714-37-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.2
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0184 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble
Log S (Ali) : -3.61
Solubility : 0.0668 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0191 mg/ml ; 0.0000703 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1416714-37-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Tags: 1416714-37-8 synthesis path| 1416714-37-8 SDS| 1416714-37-8 COA| 1416714-37-8 purity| 1416714-37-8 application| 1416714-37-8 NMR| 1416714-37-8 COA| 1416714-37-8 structure

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