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CAS 1000162-09-3 3-CHLORO-2-FLUORO-5-IODOBENZOIC ACID molecular structure lightbox
CAS RN: 1000162-09-3

3-CHLORO-2-FLUORO-5-IODOBENZOIC ACID

  • Product code: SSC-000059
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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 1000162-09-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1000162-09-3 / 3-chloro-2-fluoro-5-iodobenzoic acid

3-chloro-2-fluoro-5-iodobenzoic acid | 1000162-09-3 | MFCD24107275

Standard CAS: 1000162-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000162-09-3
Multi CAS
No
Molecular Formula
C7H3ClFIO2
Molecular Weight
300.450000
Exact Mass
299.885030
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Cl)I
InChI
InChI=1S/C7H3ClFIO2/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
InChIKey
XEKLXXFYOXTQJZ-UHFFFAOYSA-N
Synonyms
3-chloro-2-fluoro-5-iodobenzoic acid 1000162-09-3 MFCD24107275 SCHEMBL12931054 3-chloro-2-fluoro-5-iodobenzoicacid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.09
TPSA
37.3

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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