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CAS 1033997-04-4 4-CYANO-2,3-DIFLUOROBENZOIC ACID molecular structure lightbox
CAS RN: 1033997-04-4

4-CYANO-2,3-DIFLUOROBENZOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-004917
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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 1033997-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1033997-04-4 / 4-cyano-2,3-difluorobenzoic acid

4,6-difluoro-1H-indole-2,3-dione | DTXSID70562625 | RefChem:285849

Standard CAS: 1033997-04-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1033997-04-4
Multi CAS
Yes
Molecular Formula
C8H3F2NO2
Molecular Weight
183.110000
Exact Mass
183.013185
SMILES
C1=CC(=C(C(=C1C#N)F)F)C(=O)O
InChI
InChI=1S/C8H3F2NO2/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChIKey
VJAVLRNWDQDQPP-UHFFFAOYSA-N
Synonyms
4,6-difluoro-1H-indole-2,3-dione DTXSID70562625 RefChem:285849 DTXCID80513401 4,6-Difluoroisatin

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.03
TPSA
61.09

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.75

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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