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CAS 205-99-2 Benzo[b]fluoranthene molecular structure lightbox
CAS RN: 205-99-2

Benzo[b]fluoranthene

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  • Product code: ICTB2982
  • Purity/Analytical Methods: >98.0%(GC)
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205-99-2 / pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

Standard CAS: 205-99-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
205-99-2
Multi CAS
No
Molecular Formula
C20H12
Molecular Weight
252.300000
Exact Mass
252.093900
SMILES
C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
InChI
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
InChIKey
FTOVXSOBNPWTSH-UHFFFAOYSA-N

Physical Properties

Melting Point
325 to 329 °F (NTP, 1992) 168.4 °C 168 °C 325-329 °F
Boiling Point
481 °C
Physical Description
Benzo[b]fluoranthene appears as needles or yellow fluffy powder. (NTP, 1992) Needles (recrystallized from benzene, toluene, or glacial acetic acid); [ACGIH] COLOURLESS CRYSTALS. Needles or yellow fluffy powder.
Appearance
Needles from benzene Needles (recrystallized from benzene); colorless needles (recrystallized from toluene or glacial 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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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