CAS RN: 185056-83-1
COUMARIN-5,6,7,8-D4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS185056-83-1
- Purity/Analytical Methods: >99.0%
185056-83-1 / 5,6,7,8-tetradeuteriochromen-2-one
Basic Information
CAS
185056-83-1
Multi CAS
No
Molecular Formula
C9H6O2
Molecular Weight
150.170000
Exact Mass
150.061886
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C=CC(=O)O2)[2H])[2H]
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H/i1D,2D,3D,4D
InChIKey
ZYGHJZDHTFUPRJ-RHQRLBAQSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
42.48
TPSA
30.21
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
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
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501
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