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CAS 191-30-0 DIBENZO(A,I)PYRENE molecular structure lightbox
CAS RN: 191-30-0

DIBENZO(A,I)PYRENE

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Batchno.20251211 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS191-30-0
  • Purity/Analytical Methods: >99.0%
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191-30-0 / hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

Standard CAS: 191-30-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
191-30-0
Multi CAS
No
Molecular Formula
C24H14
Molecular Weight
302.400000
Exact Mass
302.109550
SMILES
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4
InChI
InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H
InChIKey
JNTHRSHGARDABO-UHFFFAOYSA-N

Physical Properties

Melting Point
164.5 °C MP: 164-165 °C
Boiling Point
630.6 °C
Density
1.28 g/cu cm
Physical Description
Dibenzo(a,l)pyrene appears as yellow odorless crystals or flakes. Water insoluble. Pale yellow solid; [HSDB]
Appearance
Yellow plates from benzene/ethanol Pale yellow plates from ethanol Yellow crystals or flakes
State
Solid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature: 2 - 8 °C.[Sigma-Aldrich; Safety Data Sheet for Dibenzo PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
24
Molar refractivity
105.16
TPSA
0.0000

LogP / Solubility

WLOGP
6.89
MLOGP
6.08
XLogP3
7.2
Consensus LogP
6.72
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Health Hazard Corrosive Environmental Hazard
Signal
Danger
GHS Hazard Statements
H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350: May cause cancer [Danger Carcinogenicity] H318 (81.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H350 (93.8%): May cause cancer [Danger Carcinogenicity] H400 (12.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P280, P318, P405, and P501 P203, P264+P265, P273, P280, P305+P354+P338, P317, P318, P391, P405, and P501

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