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CAS 1912446-10-6 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carbonitrile molecular structure lightbox
CAS RN: 1912446-10-6

4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carbonitrile

  • Product code: SSC-089615
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1912446-10-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1912446-10-6 / 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carbonitrile

Standard CAS: 1912446-10-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1912446-10-6
Multi CAS
No
Molecular Formula
C11H8BrFN2
Molecular Weight
267.100000
Exact Mass
265.985490
SMILES
CC1=C(NC2=C1C(=C(C=C2C#N)F)Br)C
InChI
InChI=1S/C11H8BrFN2/c1-5-6(2)15-11-7(4-14)3-8(13)10(12)9(5)11/h3,15H,1-2H3
InChIKey
DQAHRODTYYXRRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.15
TPSA
39.58

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.3
Consensus LogP
3.33
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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