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CAS 63041-90-7 6-NITROBENZ(A)PYRENE molecular structure lightbox
CAS RN: 63041-90-7

6-NITROBENZ(A)PYRENE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS63041-90-7
  • Purity/Analytical Methods: >99.0%
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63041-90-7 / 6-nitrobenzo[a]pyrene

Standard CAS: 63041-90-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
63041-90-7
Multi CAS
No
Molecular Formula
C20H11NO2
Molecular Weight
297.300000
Exact Mass
297.078979
InChI
InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKey
NMMAFYSZGOFZCM-UHFFFAOYSA-N

Physical Properties

Melting Point
250.5-251 °C; 255-256 °C Melting point: 260 °C (certified purity)
Appearance
Orange-yellow needles, recrystallzed from benzene; yellow crystalline solid; orange crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
20
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
94.31
TPSA
43.14

LogP / Solubility

WLOGP
5.65
MLOGP
4.98
XLogP3
6.6
Consensus LogP
5.74
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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