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CAS 207-08-9 Benzo[k]fluoranthene molecular structure lightbox
CAS RN: 207-08-9

Benzo[k]fluoranthene

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 100mg In stock Shanghai, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 2ml In stock Shanghai Inquiry
  • Product code: ICTB6317
  • Purity/Analytical Methods: >98.0%(HPLC)
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207-08-9 / benzo[k]fluoranthene

Standard CAS: 207-08-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
207-08-9
Multi CAS
No
Molecular Formula
C20H12
Molecular Weight
252.300000
Exact Mass
252.093900
SMILES
C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1
InChI
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
InChIKey
HAXBIWFMXWRORI-UHFFFAOYSA-N

Physical Properties

Melting Point
423 °F (NTP, 1992) 217 °C
Boiling Point
896 °F at 760 mmHg (NTP, 1992) 480 °C
Physical Description
Benzo[k]fluoranthene appears as pale yellow needles or yellow crystalline solid. (NTP, 1992) Pale yellow to yellow solid; [CAMEO] Fine yellow crystals; YELLOW CRYSTALS.
Appearance
Yellow prisms from hexane or acetic acid Yellow plates from alcohol; needles from acetic acid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
20
Molar refractivity
85.88
TPSA
0.0000

LogP / Solubility

WLOGP
5.64
MLOGP
4.97
XLogP3
6.4
Consensus LogP
5.67
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

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)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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