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CAS 1022983-53-4 2-bromo-5-iodo-4-methylbenzoic acid molecular structure lightbox
CAS RN: 1022983-53-4

2-bromo-5-iodo-4-methylbenzoic acid

  • Product code: SSC-003575
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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 1022983-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1022983-53-4 / 2-bromo-5-iodo-4-methylbenzoic acid

2-bromo-5-iodo-4-methylbenzoic acid | MFCD28130046 | 2-Bromo-5-iodo-4-methyl-benzoic acid

Standard CAS: 1022983-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022983-53-4
Multi CAS
No
Molecular Formula
C8H6BrIO2
Molecular Weight
340.940000
Exact Mass
339.859590
SMILES
CC1=CC(=C(C=C1I)C(=O)O)Br
InChI
InChI=1S/C8H6BrIO2/c1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
BLSDRZYRALDRRF-UHFFFAOYSA-N
Synonyms
2-bromo-5-iodo-4-methylbenzoic acid MFCD28130046 2-Bromo-5-iodo-4-methyl-benzoic acid SCHEMBL1250619 BLSDRZYRALDRRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.56
TPSA
37.3

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.63

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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