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CAS 1533815-59-6 2-(Cyanomethyl)-5,7-difluorobenzimidazole molecular structure lightbox
CAS RN: 1533815-59-6

2-(Cyanomethyl)-5,7-difluorobenzimidazole

  • Product code: SSC-062851
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1533815-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry

1533815-59-6 / 2-(4,6-difluoro-1H-benzimidazol-2-yl)acetonitrile

Standard CAS: 1533815-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1533815-59-6
Multi CAS
No
Molecular Formula
C9H5F2N3
Molecular Weight
193.150000
Exact Mass
193.045154
SMILES
C1=C(C=C(C2=C1NC(=N2)CC#N)F)F
InChI
InChI=1S/C9H5F2N3/c10-5-3-6(11)9-7(4-5)13-8(14-9)1-2-12/h3-4H,1H2,(H,13,14)
InChIKey
RTIIBJVVTYBCKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.33
TPSA
52.47

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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