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CAS 1082040-47-8 (2-Bromo-4-chloro-6-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 1082040-47-8

(2-Bromo-4-chloro-6-nitrophenyl)acetic acid

  • Product code: SSC-009418
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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 1082040-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1082040-47-8 / 2-(2-bromo-4-chloro-6-nitrophenyl)acetic acid

(2-Bromo-4-chloro-6-nitrophenyl)acetic acid | 2-(2-bromo-4-chloro-6-nitrophenyl)acetic acid | MFCD11845449

Standard CAS: 1082040-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082040-47-8
Multi CAS
No
Molecular Formula
C8H5BrClNO4
Molecular Weight
294.480000
Exact Mass
292.909050
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])CC(=O)O)Br)Cl
InChI
InChI=1S/C8H5BrClNO4/c9-6-1-4(10)2-7(11(14)15)5(6)3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKey
IECUBBSXMVGZTH-UHFFFAOYSA-N
Synonyms
(2-Bromo-4-chloro-6-nitrophenyl)acetic acid 2-(2-bromo-4-chloro-6-nitrophenyl)acetic acid MFCD11845449 (2-Bromo-4-chloro-6-nitro-phenyl)-acetic acid DTXSID601268708

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.15
TPSA
80.44

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

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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