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CAS 849210-10-2 ISIBNKKIJOEHIW-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 849210-10-2

ISIBNKKIJOEHIW-UHFFFAOYSA-N

  • Product code: SSC-192671
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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 849210-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

849210-10-2 / 4-bromo-1-nitro-2-phenylmethoxybenzene

Standard CAS: 849210-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849210-10-2
Multi CAS
No
Molecular Formula
BC13H10O3Rn
Molecular Weight
308.130000
Exact Mass
306.984410
InChI
InChI=1S/C13H10BrNO3/c14-11-6-7-12(15(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
ISIBNKKIJOEHIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
71.57
TPSA
52.37

LogP / Solubility

WLOGP
3.94
MLOGP
3.48
XLogP3
3.9
Consensus LogP
3.77
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

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

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