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CAS 1718-53-2 BENZO(A)ANTHRACENE D12 molecular structure lightbox
CAS RN: 1718-53-2

BENZO(A)ANTHRACENE D12

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5 package records5 with current stock1 grade group
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  • Product code: starshine_CAS1718-53-2
  • Purity/Analytical Methods: >99.0%
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1718-53-2 / 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[a]anthracene

Standard CAS: 1718-53-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1718-53-2
Multi CAS
No
Molecular Formula
C18H12
Molecular Weight
240.400000
Exact Mass
240.169221
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C4=C(C(=C(C(=C4C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKey
DXBHBZVCASKNBY-AQZSQYOVSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
18
Molar refractivity
78.96
TPSA
0.0000

LogP / Solubility

WLOGP
5.15
MLOGP
4.53
XLogP3
5.8
Consensus LogP
5.16
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-0.46

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H350 (100%): May cause cancer [Danger Carcinogenicity] H400 (92.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (92.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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