CAS RN: 17901-93-8
BENZALDEHYDE-2,3,4,5,6-D5
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS17901-93-8
- Purity/Analytical Methods: >99.0%
17901-93-8 / deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone
Basic Information
CAS
17901-93-8
Multi CAS
No
Molecular Formula
C7H6O
Molecular Weight
112.160000
Exact Mass
112.079525
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)[2H])[2H])[2H]
InChI
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKey
HUMNYLRZRPPJDN-MZWXYZOWSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
31.83
TPSA
17.07
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
Customers Also Viewed
-
![CAS 17902-26-0 1,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-ol molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
4-chloro-6-methyl-1(2)H-pyrazolo[3,4-b]pyridine
- CAS RN: 17902-30-6
- Product Code: SSC-079740
-
1,1,3,5,5-pentamethyl-3-phenyl-1,5-divinyltrisiloxane
- CAS RN: 17902-95-3
- Product Code: SSC-079741
-
-
Curzerene
- CAS RN: 17910-09-7
- Product Code: starshine_CAS17910-09-7
- Purity/Analytical method: >99.0%
-
6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-AMINE
- CAS RN: 17910-26-8
- Product Code: SSC-079803
![CAS 17902-26-0 1,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17902-26-0.gif)
![CAS 17902-30-6 4-chloro-6-methyl-1(2)H-pyrazolo[3,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17902-30-6.gif)
.gif)
![CAS 17910-26-8 6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17910-26-8.gif)