CAS RN: 193-39-5
Indeno(1,2,3-cd)pyrene solution, 4.08µg/mL in methanol
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock1 grade group
- Product code: LINI812041
193-39-5 / hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
Basic Information
CAS
193-39-5
Multi CAS
No
Molecular Formula
C22H12
Molecular Weight
276.300000
Exact Mass
276.093900
SMILES
C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3
InChI
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
InChIKey
SXQBHARYMNFBPS-UHFFFAOYSA-N
Physical Properties
Melting Point
320 to 325 °F (NTP, 1992)
164 °C
Boiling Point
997 °F at 760 mmHg (NTP, 1992)
536 °C
Physical Description
Indeno(1,2,3-cd)pyrene appears as yellow crystals.
Yellow solid; [ICSC] Exhibits a greenish-yellow fluorescence; [HSDB]
YELLOW CRYSTALS.
Appearance
Yellow crystals from cyclohexane; bright-yellow plates from petroleum ether
Yellow plates or needles (recrystallized from light petroleum solution) showing a greenish-yellow fluorescence.
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light, and store it in a freezer. (NTP, 1992)
Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Non Combustible Solids.[Sigma-Aldrich; Safety Data Sheet for Indeno
General storage may be used. ... Store in tightly closed containers in a cool, well-ventilated area away from strong oxidizers. A regulated, marked area should be established where this chemical is handled, used, or stored in compliance with OSHA Standard 1910.1045.
PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practicable 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
22
Aromatic heavy atom count
22
Molar refractivity
94.58
TPSA
0.0000
LogP / Solubility
WLOGP
6.23
MLOGP
5.49
XLogP3
7
Consensus LogP
6.24
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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)
0.02
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
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H351 (76.9%): Suspected of causing cancer [Warning Carcinogenicity]
H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351: Suspected of causing cancer [Warning Carcinogenicity]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
P203, P273, P280, P318, P391, P405, and P501
Customers Also Viewed
-
-
ZM 323881 hydrochloride
- CAS RN: 193000-39-4
- Product Code: starshine_CAS193000-39-4
- Purity/Analytical method: >99.0%
-
5-((7-(BENZYLOXY)QUINAZOLIN-4-YL)AMINO)-4-FLUORO-2-METHYLPHENOL
- CAS RN: 193001-14-8
- Product Code: starshine_CAS193001-14-8
- Purity/Analytical method: >99.0%
-
-
7-BENZYLOXY-4-CHLORO-6-METHOXY-QUINAZOLINE HYDROCHLORIDE
- CAS RN: 193001-44-4
- Product Code: starshine_CAS193001-44-4
- Purity/Analytical method: >99.0%
-
