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CAS 1072944-62-7 4-(2-BROMO-4-NITROPHENOXY)TETRAHYDRO-2H-PYRAN molecular structure lightbox
CAS RN: 1072944-62-7

4-(2-BROMO-4-NITROPHENOXY)TETRAHYDRO-2H-PYRAN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1072944-62-7
  • Purity/Analytical Methods: >99.0%
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1072944-62-7 / 4-(2-bromo-4-nitrophenoxy)oxane

4-(2-BROMO-4-NITROPHENOXY)TETRAHYDRO-2H-PYRAN | 4-(2-bromo-4-nitrophenoxy)oxane | MFCD11504903

Standard CAS: 1072944-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072944-62-7
Multi CAS
No
Molecular Formula
C11H12BrNO4
Molecular Weight
302.120000
Exact Mass
300.994970
SMILES
C1COCCC1OC2=C(C=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C11H12BrNO4/c12-10-7-8(13(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2
InChIKey
YSKAVPMKTKFJEA-UHFFFAOYSA-N
Synonyms
4-(2-BROMO-4-NITROPHENOXY)TETRAHYDRO-2H-PYRAN 4-(2-bromo-4-nitrophenoxy)oxane MFCD11504903 DTXSID50674790 AKOS015835543

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
65.27
TPSA
61.6

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
2.8
Consensus LogP
2.77
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.49

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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