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CAS 101980-41-0 2-BROMO-1-ISOPROPYL-4-NITROBENZENE molecular structure lightbox
CAS RN: 101980-41-0

2-BROMO-1-ISOPROPYL-4-NITROBENZENE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260403 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-003135
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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: ＞97%
  • 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 101980-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

101980-41-0 / 2-bromo-4-nitro-1-propan-2-ylbenzene

2-BROMO-4-NITRO-1-(PROPAN-2-YL)BENZENE | DTXSID20615670 | RefChem:257258

Standard CAS: 101980-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101980-41-0
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CC(C)C1=C(C=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C9H10BrNO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
InChIKey
QMWKRZOLOPHTIM-UHFFFAOYSA-N
Synonyms
2-BROMO-4-NITRO-1-(PROPAN-2-YL)BENZENE DTXSID20615670 RefChem:257258 DTXCID10566425 2-BROMO-1-ISOPROPYL-4-NITROBENZENE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.89
TPSA
43.14

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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)
-1.74

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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